Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction

Cite as:

Volkmann, Rebecca; Muenchhalfen, Marie; Benning, Liane G. (2024): Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction. GFZ Data Services. https://doi.org/10.5880/GFZ.3.5.2024.001

Status

I N R E V I E W : Volkmann, Rebecca; Muenchhalfen, Marie; Benning, Liane G. (2024): Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction. GFZ Data Services. https://doi.org/10.5880/GFZ.3.5.2024.001

Abstract

Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction.

The magnesium phosphate mineral struvite (MgNH4PO4·6H2O) is of interest for the recovery of phosphorus from wastewaters and for use as a fertilizer in agriculture, yet its structure is still debated. The structure of synthetic single crystals of struvite was characterized through refinement of a single-crystal X-ray diffraction pattern acquired at 100 K. The crystal structure was processed into a crystallographic information file (CIF), which is an internationally used data format used by crystallographers, mineralogists and chemists, containing all relevant information about the structure of a specific crystalline phase (Hall et al.: International Tables for Crystallography (2006). Vol. G, ch. 2.2, pp. 20-36). Detailed description and experimental outline of the structural determination is found in Volkmann et al. (2024), DOI: https://doi.org/10.31223/X5KQ4F

Authors

Volkmann, Rebecca;GFZ German Research Centre for Geosciences, Potsdam, Germany
Muenchhalfen, Marie;Ruhr-University Bochum, Bochum, Germany
Benning, Liane G.;GFZ German Research Centre for Geosciences, Potsdam, Germany

Contact

Volkmann, Rebecca (Doctoral researcher) ; GFZ German Research Centre for Geosciences, Potsdam, Germany;

Keywords

Struvite, Crystal structure, Mineral, Phosphate

GCMD Science Keywords

EARTH SCIENCE > SOLID EARTH > ROCKS/MINERALS/CRYSTALS > SEDIMENTARY ROCKS > SEDIMENTARY ROCK PHYSICAL/OPTICAL PROPERTIES

More Metadata

datacite: / download xml
- resource (xsi:schemaLocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.3/metadata.xsd)
  - identifier (identifierType=DOI): 10.5880/GFZ.3.5.2024.001
  - creators
    - creator
      - creatorName (nameType=Personal): Volkmann, Rebecca
      - givenName: Rebecca
      - familyName: Volkmann
      - nameIdentifier (nameIdentifierScheme=ORCID): 0009-0000-7533-1101
      - affiliation: GFZ German Research Centre for Geosciences, Potsdam, Germany
    - creator
      - creatorName (nameType=Personal): Muenchhalfen, Marie
      - givenName: Marie
      - familyName: Muenchhalfen
      - nameIdentifier (nameIdentifierScheme=ORCID): 0000-0002-5785-4264
      - affiliation: Ruhr-University Bochum, Bochum, Germany
    - creator
      - creatorName (nameType=Personal): Benning, Liane G.
      - givenName: Liane G.
      - familyName: Benning
      - nameIdentifier (nameIdentifierScheme=ORCID): 0000-0001-9972-5578
      - affiliation: GFZ German Research Centre for Geosciences, Potsdam, Germany
  - titles
    - title: Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction
  - publisher: GFZ Data Services
  - publicationYear: 2024
  - subjects
    - subject: Struvite
    - subject: Crystal structure
    - subject: Mineral
    - subject: Phosphate
    - subject (subjectScheme=NASA/GCMD Earth Science Keywords): EARTH SCIENCE > SOLID EARTH > ROCKS/MINERALS/CRYSTALS > SEDIMENTARY ROCKS > SEDIMENTARY ROCK PHYSICAL/OPTICAL PROPERTIES
  - contributors
    - contributor (contributorType=DataCollector)
      - contributorName (nameType=Personal): Volkmann, Rebecca
      - givenName: Rebecca
      - familyName: Volkmann
      - nameIdentifier (nameIdentifierScheme=ORCID): 0009-0000-7533-1101
      - affiliation: GFZ German Research Centre for Geosciences, Potsdam, Germany
    - contributor (contributorType=DataCollector)
      - contributorName (nameType=Personal): Muenchhalfen, Marie
      - givenName: Marie
      - familyName: Muenchhalfen
      - nameIdentifier (nameIdentifierScheme=ORCID): 0000-0002-5785-4264
      - affiliation: Ruhr-University Bochum, Bochum, Germany
    - contributor (contributorType=Supervisor)
      - contributorName (nameType=Personal): Benning, Liane G.
      - givenName: Liane G.
      - familyName: Benning
      - nameIdentifier (nameIdentifierScheme=ORCID): 0000-0001-9972-5578
      - affiliation: GFZ German Research Centre for Geosciences, Potsdam, Germany
    - contributor (contributorType=ContactPerson)
      - contributorName: Volkmann, Rebecca
      - affiliation: GFZ German Research Centre for Geosciences, Potsdam, Germany
  - dates
    - date (dateType=Created): 2024-01-14
  - resourceType (resourceTypeGeneral=Dataset): Dataset
  - relatedIdentifiers
    - relatedIdentifier (relatedIdentifierType=DOI relationType=IsSupplementTo): 10.31223/X5KQ4F
    - relatedIdentifier (relatedIdentifierType=DOI relationType=Cites): 10.1107/97809553602060000728
  - sizes:
  - formats:
  - rightsList
    - rights (rightsURI=http://creativecommons.org/licenses/by/4.0/): CC BY 4.0
  - descriptions
    - description (descriptionType=Abstract)
      - br:
      - br:
      - br:
  - fundingReferences
    - fundingReference
      - funderName: International Crystallography Union
      - awardTitle: Bursary
    - fundingReference
      - funderName: European Crystallographic Association
      - awardTitle: Bursary
    - fundingReference
      - funderName: The Cambridge Crystallographic Data Centre
      - awardTitle: Bursary
iso19115: / download xml
- MD_Metadata (xsi:schemaLocation=http://www.isotc211.org/2005/gmd http://www.isotc211.org/2005/gmd/gmd.xsd)
  - fileIdentifier
    - CharacterString: 10.5880/GFZ.3.5.2024.001
  - language
    - LanguageCode (codeList=http://www.loc.gov/standards/iso639-2/ codeListValue=eng): eng
  - characterSet
    - MD_CharacterSetCode (codeListValue=utf8 codeList=http://www.isotc211.org/2005/resources/codeList.xml#MD_CharacterSetCode):
  - hierarchyLevel
    - MD_ScopeCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#MD_ScopeCode codeListValue=dataset): dataset
  - hierarchyLevelName
    - CharacterString:
  - contact
    - CI_ResponsibleParty
      - organisationName
        CharacterString: GFZ German Research Centre for Geosciences
      - contactInfo
        CI_Contact
        address
        CI_Address
        electronicMailAddress
        CharacterString: datapub(_at_)gfz-potsdam.de
        onlineResource
        CI_OnlineResource
        linkage
        URL: http://www.gfz-potsdam.de
        name
        CharacterString: Helmholtz-Centre Potsdam - GFZ German Research Centre for Geosciences
        description
        CharacterString: Helmholtz-Centre Potsdam - GFZ German Research Centre for Geosciences
      - role
        CI_RoleCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_RoleCode codeListValue=pointOfContact): pointOfContact
  - dateStamp
    - Date: 2024-02-12
  - referenceSystemInfo
    - MD_ReferenceSystem
      - referenceSystemIdentifier
        RS_Identifier
        code
        CharacterString: urn:ogc:def:crs:EPSG:4326
  - identificationInfo
    - MD_DataIdentification
      - citation
        CI_Citation
        title
        CharacterString: Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction
        date
        CI_Date
        date
        Date: 2024-02-12
        dateType
        CI_DateTypeCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_DateTypeCode codeListValue=revision): revision
        date
        CI_Date
        date
        Date: 2024-01-14
        dateType
        CI_DateTypeCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_DateTypeCode codeListValue=creation): creation
        identifier
        MD_Identifier
        code
        CharacterString: doi:10.5880/GFZ.3.5.2024.001
        citedResponsibleParty (xlink:href=http://orcid.org/0009-0000-7533-1101)
        CI_ResponsibleParty
        individualName
        CharacterString: Volkmann, Rebecca
        organisationName
        CharacterString: GFZ German Research Centre for Geosciences, Potsdam, Germany
        role
        CI_RoleCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_RoleCode codeListValue=author): author
        citedResponsibleParty (xlink:href=http://orcid.org/0000-0002-5785-4264)
        CI_ResponsibleParty
        individualName
        CharacterString: Muenchhalfen, Marie
        organisationName
        CharacterString: Ruhr-University Bochum, Bochum, Germany
        role
        CI_RoleCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_RoleCode codeListValue=author): author
        citedResponsibleParty (xlink:href=http://orcid.org/0000-0001-9972-5578)
        CI_ResponsibleParty
        individualName
        CharacterString: Benning, Liane G.
        organisationName
        CharacterString: GFZ German Research Centre for Geosciences, Potsdam, Germany
        role
        CI_RoleCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_RoleCode codeListValue=author): author
        citedResponsibleParty
        CI_ResponsibleParty
        organisationName
        CharacterString: GFZ Data Services
        role
        CI_RoleCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_RoleCode codeListValue=publisher): publisher
      - abstract
        CharacterString: Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction. The magnesium phosphate mineral struvite (MgNH4PO4·6H2O) is of interest for the recovery of phosphorus from wastewaters and for use as a fertilizer in agriculture, yet its structure is still debated. The structure of synthetic single crystals of struvite was characterized through refinement of a single-crystal X-ray diffraction pattern acquired at 100 K. The crystal structure was processed into a crystallographic information file (CIF), which is an internationally used data format used by crystallographers, mineralogists and chemists, containing all relevant information about the structure of a specific crystalline phase (Hall et al.: International Tables for Crystallography (2006). Vol. G, ch. 2.2, pp. 20-36). Detailed description and experimental outline of the structural determination is found in Volkmann et al. (2024), DOI: https://doi.org/10.31223/X5KQ4F
      - pointOfContact
        CI_ResponsibleParty
        individualName
        CharacterString: Volkmann, Rebecca
        organisationName
        CharacterString: GFZ German Research Centre for Geosciences, Potsdam, Germany
        positionName
        CharacterString: Doctoral researcher
        contactInfo
        CI_Contact
        address
        CI_Address
        electronicMailAddress
        CharacterString: rebeccav(_at_)gfz-potsdam.de
        role
        CI_RoleCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_RoleCode codeListValue=pointOfContact): pointOfContact
      - descriptiveKeywords
        MD_Keywords
        keyword
        CharacterString: Struvite
        keyword
        CharacterString: Crystal structure
        keyword
        CharacterString: Mineral
        keyword
        CharacterString: Phosphate
      - descriptiveKeywords
        MD_Keywords
        keyword
        CharacterString: EARTH SCIENCE > SOLID EARTH > ROCKS/MINERALS/CRYSTALS > SEDIMENTARY ROCKS > SEDIMENTARY ROCK PHYSICAL/OPTICAL PROPERTIES
        thesaurusName
        CI_Citation
        title
        CharacterString: NASA/GCMD Earth Science Keywords
        date
        CI_Date
        date (gco:nilReason=missing):
        dateType
        CI_DateTypeCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_DateTypeCode codeListValue=publication): publication
      - resourceConstraints (xlink:href=http://creativecommons.org/licenses/by/4.0/)
        MD_Constraints
        useLimitation
        CharacterString: CC BY 4.0
      - resourceConstraints
        MD_LegalConstraints
        accessConstraints
        MD_RestrictionCode (codeList=http://www.isotc211.org/2005/resources/codeList.xml#MD_RestrictionCode codeListValue=otherRestrictions):
        otherConstraints
        CharacterString: CC BY 4.0
      - resourceConstraints
        MD_SecurityConstraints
        classification
        MD_ClassificationCode (codeList=http://www.isotc211.org/2005/resources/codeList.xml#MD_ClassificationCode codeListValue=unclassified):
      - aggregationInfo
        MD_AggregateInformation
        aggregateDataSetIdentifier
        RS_Identifier
        code
        CharacterString: 10.31223/X5KQ4F
        codeSpace
        CharacterString: DOI
        associationType
        DS_AssociationTypeCode (codeList=http://datacite.org/schema/kernel-4 codeListValue=IsSupplementTo): IsSupplementTo
      - aggregationInfo
        MD_AggregateInformation
        aggregateDataSetIdentifier
        RS_Identifier
        code
        CharacterString: 10.1107/97809553602060000728
        codeSpace
        CharacterString: DOI
        associationType
        DS_AssociationTypeCode (codeList=http://datacite.org/schema/kernel-4 codeListValue=Cites): Cites
      - language
        CharacterString: eng
      - characterSet
        MD_CharacterSetCode (codeListValue=utf8 codeList=http://www.isotc211.org/2005/resources/codeList.xml#MD_CharacterSetCode):
      - topicCategory
        MD_TopicCategoryCode: geoscientificInformation
  - distributionInfo
    - MD_Distribution
      - transferOptions
        MD_DigitalTransferOptions
        onLine
        CI_OnlineResource
        linkage
        URL: http://doi.org/10.5880/GFZ.3.5.2024.001
        protocol
        CharacterString: WWW:LINK-1.0-http--link
        name
        CharacterString: Data Access - DOI
        description
        CharacterString: Data Access - DOI
        function
        CI_OnLineFunctionCode (codeList=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_OnLineFunctionCode codeListValue=http://www.isotc211.org/2005/resources/Codelist/gmxCodelists.xml#CI_OnLineFunctionCode_information): information
  - dataQualityInfo
    - DQ_DataQuality
      - scope
        DQ_Scope
        level
        MD_ScopeCode (codeListValue=dataset codeList=http://www.isotc211.org/2005/resources/codeList.xml#MD_ScopeCode):