Calcioferrite with composition (Ca3.94Sr0.06)Mg 1.01 (Fe2.93Al1.07)(PO4) 6- (OH)4·12H2O

Barbara Lafuente, Robert T Downs, Hexiong Yang, Robert A. Jenkins

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Calcioferrite, ideally Ca4MgFe3+ 4(PO 4)6(OH)4·12H2O (tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide dodecahydrate), is a member of the calcioferrite group of hydrated calcium phosphate minerals with the general formula Ca4 AB 4(PO4)6(OH)4·12H2O, where A = Mg, Fe2+, Mn2+ and B = Al, Fe3+. Calcioferrite and the other three known members of the group, montgomeryite (A = Mg, B = Al), kingsmountite (A = Fe2+, B = Al), and zodacite (A = Mn2+, B = Fe3+), usually occur as very small crystals, making their structure refinements by conventional single-crystal X-ray diffraction challenging. This study presents the first structure determination of calcioferrite with composition (Ca3.94Sr0.06)Mg 1.01 (Fe2.93Al1.07)(PO4) 6- (OH)4·12H2O based on single-crystal X-ray diffraction data collected from a natural sample from the Moculta quarry in Angaston, Australia. Calcioferrite is isostructural with montgomeryite, the only member of the group with a reported structure. The calcioferrite structure is characterized by (Fe/Al)O6 octahedra (site symmetries 2 and -1) sharing corners (OH) to form chains running parallel to [101]. These chains are linked together by PO4 tetrahedra (site symmetries 2 and 1), forming [(Fe/Al)3(PO4)3(OH)2] layers stacking along [010], which are connected by (Ca/Sr)2+ cations (site symmetry 2) and Mg 2+ cations (site symmetry 2; half-occupation). Hydrogen-bonding interactions involving the water molecules (one of which is equally disordered over two positions) and OH function are also present between these layers. The relatively weaker bonds between the layers account for the cleavage of the mineral parallel to (010).

Original languageEnglish (US)
JournalActa Crystallographica Section E: Structure Reports Online
Volume70
Issue number3
DOIs
StatePublished - Mar 2014

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Minerals
Cations
Phosphate minerals
Positive ions
Single crystals
X ray diffraction
Quarries
Calcium phosphate
symmetry
Chemical analysis
Magnesium
Hydrogen bonds
Phosphates
minerals
mines (excavations)
cations
Crystals
Molecules
calcium phosphates
Water

Keywords

  • Data-to-parameter ratio = 14.7
  • Disorder in main residue
  • Hatom completeness 72%
  • Mean σ(P-O) = 0.002Å
  • R factor = 0.039
  • Single-crystal X-ray study
  • T = 293 K
  • wR factor = 0.094

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

Cite this

Calcioferrite with composition (Ca3.94Sr0.06)Mg 1.01 (Fe2.93Al1.07)(PO4) 6- (OH)4·12H2O. / Lafuente, Barbara; Downs, Robert T; Yang, Hexiong; Jenkins, Robert A.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 70, No. 3, 03.2014.

Research output: Contribution to journalArticle

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abstract = "Calcioferrite, ideally Ca4MgFe3+ 4(PO 4)6(OH)4·12H2O (tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide dodecahydrate), is a member of the calcioferrite group of hydrated calcium phosphate minerals with the general formula Ca4 AB 4(PO4)6(OH)4·12H2O, where A = Mg, Fe2+, Mn2+ and B = Al, Fe3+. Calcioferrite and the other three known members of the group, montgomeryite (A = Mg, B = Al), kingsmountite (A = Fe2+, B = Al), and zodacite (A = Mn2+, B = Fe3+), usually occur as very small crystals, making their structure refinements by conventional single-crystal X-ray diffraction challenging. This study presents the first structure determination of calcioferrite with composition (Ca3.94Sr0.06)Mg 1.01 (Fe2.93Al1.07)(PO4) 6- (OH)4·12H2O based on single-crystal X-ray diffraction data collected from a natural sample from the Moculta quarry in Angaston, Australia. Calcioferrite is isostructural with montgomeryite, the only member of the group with a reported structure. The calcioferrite structure is characterized by (Fe/Al)O6 octahedra (site symmetries 2 and -1) sharing corners (OH) to form chains running parallel to [101]. These chains are linked together by PO4 tetrahedra (site symmetries 2 and 1), forming [(Fe/Al)3(PO4)3(OH)2] layers stacking along [010], which are connected by (Ca/Sr)2+ cations (site symmetry 2) and Mg 2+ cations (site symmetry 2; half-occupation). Hydrogen-bonding interactions involving the water molecules (one of which is equally disordered over two positions) and OH function are also present between these layers. The relatively weaker bonds between the layers account for the cleavage of the mineral parallel to (010).",
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AU - Yang, Hexiong

AU - Jenkins, Robert A.

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N2 - Calcioferrite, ideally Ca4MgFe3+ 4(PO 4)6(OH)4·12H2O (tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide dodecahydrate), is a member of the calcioferrite group of hydrated calcium phosphate minerals with the general formula Ca4 AB 4(PO4)6(OH)4·12H2O, where A = Mg, Fe2+, Mn2+ and B = Al, Fe3+. Calcioferrite and the other three known members of the group, montgomeryite (A = Mg, B = Al), kingsmountite (A = Fe2+, B = Al), and zodacite (A = Mn2+, B = Fe3+), usually occur as very small crystals, making their structure refinements by conventional single-crystal X-ray diffraction challenging. This study presents the first structure determination of calcioferrite with composition (Ca3.94Sr0.06)Mg 1.01 (Fe2.93Al1.07)(PO4) 6- (OH)4·12H2O based on single-crystal X-ray diffraction data collected from a natural sample from the Moculta quarry in Angaston, Australia. Calcioferrite is isostructural with montgomeryite, the only member of the group with a reported structure. The calcioferrite structure is characterized by (Fe/Al)O6 octahedra (site symmetries 2 and -1) sharing corners (OH) to form chains running parallel to [101]. These chains are linked together by PO4 tetrahedra (site symmetries 2 and 1), forming [(Fe/Al)3(PO4)3(OH)2] layers stacking along [010], which are connected by (Ca/Sr)2+ cations (site symmetry 2) and Mg 2+ cations (site symmetry 2; half-occupation). Hydrogen-bonding interactions involving the water molecules (one of which is equally disordered over two positions) and OH function are also present between these layers. The relatively weaker bonds between the layers account for the cleavage of the mineral parallel to (010).

AB - Calcioferrite, ideally Ca4MgFe3+ 4(PO 4)6(OH)4·12H2O (tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide dodecahydrate), is a member of the calcioferrite group of hydrated calcium phosphate minerals with the general formula Ca4 AB 4(PO4)6(OH)4·12H2O, where A = Mg, Fe2+, Mn2+ and B = Al, Fe3+. Calcioferrite and the other three known members of the group, montgomeryite (A = Mg, B = Al), kingsmountite (A = Fe2+, B = Al), and zodacite (A = Mn2+, B = Fe3+), usually occur as very small crystals, making their structure refinements by conventional single-crystal X-ray diffraction challenging. This study presents the first structure determination of calcioferrite with composition (Ca3.94Sr0.06)Mg 1.01 (Fe2.93Al1.07)(PO4) 6- (OH)4·12H2O based on single-crystal X-ray diffraction data collected from a natural sample from the Moculta quarry in Angaston, Australia. Calcioferrite is isostructural with montgomeryite, the only member of the group with a reported structure. The calcioferrite structure is characterized by (Fe/Al)O6 octahedra (site symmetries 2 and -1) sharing corners (OH) to form chains running parallel to [101]. These chains are linked together by PO4 tetrahedra (site symmetries 2 and 1), forming [(Fe/Al)3(PO4)3(OH)2] layers stacking along [010], which are connected by (Ca/Sr)2+ cations (site symmetry 2) and Mg 2+ cations (site symmetry 2; half-occupation). Hydrogen-bonding interactions involving the water molecules (one of which is equally disordered over two positions) and OH function are also present between these layers. The relatively weaker bonds between the layers account for the cleavage of the mineral parallel to (010).

KW - Data-to-parameter ratio = 14.7

KW - Disorder in main residue

KW - Hatom completeness 72%

KW - Mean σ(P-O) = 0.002Å

KW - R factor = 0.039

KW - Single-crystal X-ray study

KW - T = 293 K

KW - wR factor = 0.094

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