cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677761
title: Materials Data on Gd3Mn3Ga2Si by Materials Project

description: Gd3Mn3SiGa2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.20–3.35 Å. There are one shorter (2.97 Å) and two longer (2.99 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.22–3.38 Å. There are one shorter (2.97 Å) and two longer (2.98 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.19–3.37 Å. There are one shorter (2.96 Å) and two longer (3.00 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are one shorter (2.86 Å) and one longer (2.91 Å) Mn–Mn bond lengths. There are two shorter (2.66 Å) and one longer (2.82 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. The Mn–Mn bond length is 2.85 Å. There are two shorter (2.65 Å) and one longer (2.83 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are two shorter (2.66 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Gd and six Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Gd and three Mn atoms. Si is bonded in a 9-coordinate geometry to six Gd and three Mn atoms.
DOI: 10.17188/1677762
title: Materials Data on MgCo3 by Materials Project

description: MgCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Co atoms to form MgCo12 cuboctahedra that share corners with six equivalent MgCo12 cuboctahedra, corners with twelve equivalent CoMg4Co8 cuboctahedra, edges with eighteen CoMg4Co8 cuboctahedra, faces with eight equivalent MgCo12 cuboctahedra, and faces with twelve CoMg4Co8 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Mg–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Mg and eight Co atoms to form distorted CoMg4Co8 cuboctahedra that share corners with four equivalent MgCo12 cuboctahedra, corners with fourteen equivalent CoMg4Co8 cuboctahedra, edges with six equivalent MgCo12 cuboctahedra, edges with twelve CoMg4Co8 cuboctahedra, faces with four equivalent MgCo12 cuboctahedra, and faces with sixteen CoMg4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.49–2.72 Å. In the second Co site, Co is bonded to four equivalent Mg and eight equivalent Co atoms to form distorted CoMg4Co8 cuboctahedra that share corners with four equivalent MgCo12 cuboctahedra, corners with fourteen CoMg4Co8 cuboctahedra, edges with six equivalent MgCo12 cuboctahedra, edges with twelve equivalent CoMg4Co8 cuboctahedra, faces with four equivalent MgCo12 cuboctahedra, and faces with sixteen CoMg4Co8 cuboctahedra.
DOI: 10.17188/1677763
title: Materials Data on Ga2O3 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: 10.17188/1677764
title: Materials Data on Ca2Ga2GeO7 by Materials Project

description: Ca2Ga2GeO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.89 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Ga3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa2GaGe tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1677765
title: Materials Data on PbC4O5 by Materials Project

description: (C)2PbC2O5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ethyne molecules and two PbC2O5 ribbons oriented in the (0, 1, 0) direction. In each PbC2O5 ribbon, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.15 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C2+ atom.
DOI: 10.17188/1677766
title: Materials Data on Tl6WO12 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: 10.17188/1677768
title: Materials Data on NpTe3 by Materials Project

description: NpTe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np6+ is bonded to twelve equivalent Te2- atoms to form a mixture of corner and face-sharing NpTe12 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.50 Å) Np–Te bond lengths. Te2- is bonded in a 12-coordinate geometry to four equivalent Np6+ and eight equivalent Te2- atoms. There are a spread of Te–Te bond distances ranging from 3.16–3.59 Å.
DOI: 10.17188/1677769
title: Materials Data on KCu24Ag9H48Pb26(Cl31O24)2 by Materials Project

description: KAg9Cu24Pb26H48(O24Cl31)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a cuboctahedral geometry to twelve equivalent Cl atoms. All K–Cl bond lengths are 3.69 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to five Cl atoms to form distorted AgCl5 square pyramids that share a cornercorner with one AgCl6 octahedra and edges with four equivalent AgCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and one longer (2.75 Å) Ag–Cl bond lengths. In the second Ag site, Ag is bonded to six Cl atoms to form corner-sharing AgCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.91 Å) Ag–Cl bond lengths. Cu is bonded in a distorted square co-planar geometry to four O and two Cl atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are one shorter (2.87 Å) and one longer (2.99 Å) Cu–Cl bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. Both Pb–O bond lengths are 2.80 Å. There are two shorter (3.02 Å) and four longer (3.10 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.97 Å) and four longer (3.10 Å) Pb–Cl bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Pb–O bond lengths are 2.58 Å. All Pb–Cl bond lengths are 3.10 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cu, one Pb, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cu, one Pb, and one H atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 6-coordinate geometry to three equivalent Ag and three equivalent Cu atoms. In the second Cl site, Cl is bonded in a linear geometry to two Ag atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ag and two equivalent Pb atoms. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to one Cu and three Pb atoms. In the fifth Cl site, Cl is bonded to one K and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing ClKPb4 square pyramids.
DOI: 10.17188/1677771
title: Materials Data on Rb2U(BrO)4 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: 10.17188/1677772
title: Materials Data on Yb2WO6 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: 10.17188/1677773
title: Materials Data on Mn6O5F7 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: 10.17188/1677774
title: Materials Data on SiSnPd5 by Materials Project

description: Pd5SnSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Sn atoms to form PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Sn bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd, two equivalent Sn, and two equivalent Si atoms. Both Pd–Sn bond lengths are 2.89 Å. Both Pd–Si bond lengths are 2.47 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. Si is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1677775
title: Materials Data on Mg16Si8HO32 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: 10.17188/1677776
title: Materials Data on YPd2Au by Materials Project

description: YPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPd2Au ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.39 Å. Pd is bonded in a linear geometry to one Y and one Au atom. The Pd–Au bond length is 2.64 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1677777
title: Materials Data on CrFe2N3 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: 10.17188/1677779
title: Materials Data on Na2B4O17 by Materials Project

description: (Na(BO4)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Na(BO4)2 framework. In the Na(BO4)2 framework, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Both O–O bond lengths are 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one B atom.
DOI: 10.17188/1677781
title: Materials Data on Dy2(SiPt)3 by Materials Project

description: Dy2(PtSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Dy2(PtSi)3 ribbon oriented in the (0, 0, 1) direction. Dy3+ is bonded in a distorted linear geometry to one Pt+0.67- and one Si+1.33- atom. The Dy–Pt bond length is 2.74 Å. The Dy–Si bond length is 2.88 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to one Dy3+ and one Si+1.33- atom. The Pt–Si bond length is 2.39 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to two equivalent Si+1.33- atoms. Both Pt–Si bond lengths are 2.34 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted linear geometry to one Dy3+ and one Pt+0.67- atom. In the second Si+1.33- site, Si+1.33- is bonded in a distorted linear geometry to two equivalent Pt+0.67- atoms.
DOI: 10.17188/1677782
title: Materials Data on Ge2SN2 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: 10.17188/1677784
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven equivalent Li and five equivalent Mg atoms. There are a spread of Li–Li bond distances ranging from 2.92–3.17 Å. There are a spread of Li–Mg bond distances ranging from 2.96–3.10 Å. Mg is bonded to ten equivalent Li atoms to form a mixture of distorted face, edge, and corner-sharing MgLi10 cuboctahedra.
DOI: 10.17188/1677786
title: Materials Data on Yb(P2Rh3)2 by Materials Project

description: Yb(Rh3P2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent P atoms to form distorted face-sharing YbP6Rh6 cuboctahedra. All Yb–Rh bond lengths are 3.04 Å. All Yb–P bond lengths are 2.94 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are three shorter (2.44 Å) and two longer (2.60 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.48 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms.
DOI: 10.17188/1677787
title: Materials Data on Na2CrO4 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: 10.17188/1677788
title: Materials Data on Fe2Mo4O7 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: 10.17188/1677789
title: Materials Data on KNd3O6 by Materials Project

description: NdKNd2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two neodymium molecules; four water molecules; and one KNd2O4 sheet oriented in the (0, 0, 1) direction. In the KNd2O4 sheet, K is bonded in a square co-planar geometry to four equivalent O atoms. All K–O bond lengths are 2.61 Å. Nd is bonded in a linear geometry to two equivalent O atoms. Both Nd–O bond lengths are 2.04 Å. O is bonded in a linear geometry to one K and one Nd atom.
DOI: 10.17188/1677790
title: Materials Data on Li2SiNiO4 by Materials Project

description: Li2NiSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra.
DOI: 10.17188/1677791
title: Materials Data on PH12C3N6O5F by Materials Project

description: (C2N4H7O)3H2OP2H(O3F)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three ureidodiaminomethylium molecules, one water molecule, and one P2H(O3F)2 cluster. In the P2H(O3F)2 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.