cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686029
title: Materials Data on Er2(SeO4)3 by Materials Project

description: Er2(SeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.43 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ atom.
DOI: 10.17188/1686031
title: Materials Data on Li3Fe8(BO3)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686032
title: Materials Data on Sm(Tl3Te2)3 by Materials Project

description: Tl9SmTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.19 Å) and four longer (3.22 Å) Sm–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.58 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–3.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and nine Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to one Sm3+ and seven Tl1+ atoms.
DOI: 10.17188/1686033
title: Materials Data on Fe3BO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686034
title: Materials Data on Ir2(Se3Br2)3 by Materials Project

description: Ir2(Se3Br2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+1.11- and three Br atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir–Se bond lengths. There are a spread of Ir–Br bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent Se+1.11- and two equivalent Br atoms. Both Se–Br bond lengths are 3.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Se+1.11- and two Br atoms. There are one shorter (3.17 Å) and one longer (3.51 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ and one Se+1.11- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. In the third Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom.
DOI: 10.17188/1686035
title: Materials Data on Y2GaN3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686036
title: Materials Data on SmIn3Pt by Materials Project

description: SmPtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Sm–In bond lengths are 3.43 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Sm–Pt bond lengths are 3.47 Å. There are eight shorter (3.41 Å) and four longer (3.47 Å) Sm–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Pt–In bond lengths are 2.71 Å. In is bonded in a 2-coordinate geometry to four Sm and two equivalent Pt atoms.
DOI: 10.17188/1686037
title: Materials Data on LiVOF2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686038
title: Materials Data on Li4Fe2Co3Te3O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686041
title: Materials Data on TiSi2C3N2Cl5 by Materials Project

description: TiSi2C3N2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TiSi2C3N2Cl5 sheet oriented in the (1, 0, 0) direction. Ti4+ is bonded to two N3- and three Cl1- atoms to form distorted TiN2Cl3 trigonal bipyramids that share a cornercorner with one SiC2NCl tetrahedra, an edgeedge with one SiN2Cl2 tetrahedra, and an edgeedge with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.73 Å) and one longer (2.00 Å) Ti–N bond length. There are a spread of Ti–Cl bond distances ranging from 2.42–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C+0.33-, one N3-, and one Cl1- atom to form distorted SiC2NCl tetrahedra that share a cornercorner with one SiN2Cl2 tetrahedra and a cornercorner with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.68 Å. The Si–Cl bond length is 2.04 Å. In the second Si4+ site, Si4+ is bonded to two N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share a cornercorner with one SiC2NCl tetrahedra and an edgeedge with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. There are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a 1-coordinate geometry to two C+0.33- and one Cl1- atom. Both C–C bond lengths are 1.38 Å. The C–Cl bond length is 1.73 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted water-like geometry to one Si4+ and one C+0.33- atom. In the third C+0.33- site, C+0.33- is bonded in a distorted water-like geometry to one Si4+ and one C+0.33- atom. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in an L-shaped geometry to one Ti4+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one C+0.33- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1686042
title: Materials Data on Li5Nb2Fe3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686043
title: Materials Data on SmMn4(CuO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686044
title: Materials Data on AlCrFeO4 by Materials Project

description: FeCrAlO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Fe2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Fe2+, and two equivalent Al3+ atoms.
DOI: 10.17188/1686045
title: Materials Data on Er3Tl5 by Materials Project

description: Er3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Er–Tl bond distances ranging from 3.05–3.49 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Er–Tl bond distances ranging from 3.21–3.51 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Er and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.27 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Er and four Tl atoms. There are two shorter (3.20 Å) and one longer (3.27 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Er and four Tl atoms.
DOI: 10.17188/1686046
title: Materials Data on LaMg2Cd by Materials Project

description: Mg2LaCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2LaCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one La and one Cd atom. The Mg–La bond length is 3.31 Å. The Mg–Cd bond length is 3.04 Å. La is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1686047
title: Materials Data on BaSrCd2 by Materials Project

description: BaSrCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrCd2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Cd atoms. Both Ba–Cd bond lengths are 3.81 Å. Sr is bonded in a linear geometry to two equivalent Cd atoms. Both Sr–Cd bond lengths are 3.72 Å. Cd is bonded in a linear geometry to one Ba and one Sr atom.
DOI: 10.17188/1686048
title: Materials Data on CaInO3 by Materials Project

description: CaInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Ca–O bond lengths are 2.94 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.08 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent In atoms.
DOI: 10.17188/1686049
title: Materials Data on Yb2(Ni7B2)3 by Materials Project

description: Yb2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Yb–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Yb and three equivalent B atoms to form a mixture of corner and edge-sharing NiYbB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1686050
title: Materials Data on CrCu3HgSe4 by Materials Project

description: CrCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Se2- is bonded to one Cr3+, three equivalent Cu1+, and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCrCu3Hg trigonal bipyramids.
DOI: 10.17188/1686051
title: Materials Data on Fe(SbO2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686053
title: Materials Data on SrMoO2 by Materials Project

description: SrMoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.54 Å) and two longer (2.60 Å) Sr–O bond lengths. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Sr2+ and two equivalent Mo2+ atoms to form a mixture of corner and edge-sharing OSr3Mo2 square pyramids.
DOI: 10.17188/1686054
title: Materials Data on In(GaO2)3 by Materials Project

description: In(GaO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are three shorter (2.02 Å) and one longer (2.05 Å) In–O bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.90–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with four equivalent InO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent InO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.87–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one In3+ and three Ga3+ atoms to form OInGa3 tetrahedra that share corners with two equivalent OInGa3 tetrahedra and edges with two equivalent OGa4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent OGa4 trigonal pyramids and edges with two equivalent OInGa3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ga3+ atom.
DOI: 10.17188/1686055
title: Materials Data on CrO by Materials Project

description: CrO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the fourth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the fifth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the sixth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Cr2+ atoms. In the second O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four Cr2+ atoms. In the fifth O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.
DOI: 10.17188/1686057
title: Materials Data on AsRuSe by Materials Project

description: RuAsSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form distorted RuAs3Se3 octahedra that share corners with eight equivalent RuAs3Se3 octahedra, corners with three equivalent AsRu3Se tetrahedra, corners with three equivalent SeAsRu3 tetrahedra, and edges with two equivalent RuAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are one shorter (2.50 Å) and two longer (2.52 Å) Ru–As bond lengths. There are two shorter (2.45 Å) and one longer (2.46 Å) Ru–Se bond lengths. As3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted AsRu3Se tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent AsRu3Se tetrahedra, corners with nine equivalent SeAsRu3 tetrahedra, and an edgeedge with one AsRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The As–Se bond length is 2.56 Å. Se2- is bonded to three equivalent Ru5+ and one As3- atom to form SeAsRu3 tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent SeAsRu3 tetrahedra, corners with nine equivalent AsRu3Se tetrahedra, and an edgeedge with one SeAsRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°.
DOI: 10.17188/1686058
title: Materials Data on Fe(PO4)3 by Materials Project

description: Fe(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Fe–O bond lengths are 2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom.