cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281052
title: Materials Data on Fe2Cu6SnS8 by Materials Project

description: Cu6Fe2S8Sn1 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.28 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.26 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.33 Å) Cu–S bond lengths. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form SCu3Sn tetrahedra that share corners with six equivalent SCu3Sn tetrahedra and corners with six equivalent SFe2Cu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two Fe3+ and three Cu1+ atoms to form distorted SFe2Cu3 trigonal bipyramids that share corners with six equivalent SCu3Sn tetrahedra, corners with three equivalent SFe2Cu3 trigonal bipyramids, and edges with three equivalent SFe2Cu3 trigonal bipyramids.
DOI: 10.17188/1281053
title: Materials Data on Co3(PO4)2 (SG:14) 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: 10.17188/1281054
title: Materials Data on Co4Si(CO)14 by Materials Project

description: (Co(CO)4)2(Co(CO)3)2Si crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight akos016035116 molecules, four silicon molecules, and eight Co(CO)4 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a 4-coordinate geometry to four C+1.14+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are four inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.14+ site, C+1.14+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the third C+1.14+ site, C+1.14+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.14+ site, C+1.14+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom.
DOI: 10.17188/1281056
title: Materials Data on Cu2WO4 by Materials Project

description: Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.82–2.03 Å. In the second W6+ site, W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.05 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.94 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom.
DOI: 10.17188/1281057
title: Materials Data on SeBr4 by Materials Project

description: SeBr4 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four SeBr4 clusters. there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.40–3.00 Å. In the second Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are three shorter (2.40 Å) and three longer (2.97 Å) Se–Br bond lengths. There are six inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. In the third Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. In the fifth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1281059
title: Materials Data on Ba2ErCl7 by Materials Project

description: Ba2ErCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.36 Å. Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.67–2.80 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Er3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of edge and corner-sharing ClBa3Er tetrahedra.
DOI: 10.17188/1281060
title: Materials Data on NaLaTiO4 by Materials Project

description: NaLaTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.68 Å) Na–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1281061
title: Materials Data on MnInFe(CO)9 by Materials Project

description: (In)4(Mn(CO)3)2(Mn(CO)2)2FeCO(Fe(CO)2)3(CO)19 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight indium molecules, thirty-eight methanol molecules, six schembl3713125 molecules, two FeCO clusters, four Mn(CO)2 clusters, and four Mn(CO)3 clusters. In each FeCO cluster, Fe3+ is bonded in a single-bond geometry to one C+1.33+ atom. The Fe–C bond length is 1.50 Å. C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Mn(CO)2 cluster, Mn2+ is bonded in a 1-coordinate geometry to two C+1.33+ atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) Mn–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Mn(CO)3 cluster, Mn2+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Mn–C bond distances ranging from 1.30–1.82 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.88 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1281063
title: Materials Data on Hf(TeCl6)2 by Materials Project

description: Hf(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hf(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share corners with six equivalent TeCl5 trigonal bipyramids. All Hf–Cl bond lengths are 2.46 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.30 Å) and three longer (2.82 Å) Hf–Cl bond lengths. Te4+ is bonded to five Cl1- atoms to form TeCl5 trigonal bipyramids that share a cornercorner with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.33–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hf4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ atom.
DOI: 10.17188/1281066
title: Materials Data on Mn(InTe2)2 by Materials Project

description: MnIn2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five InTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–Te bond distances ranging from 2.90–3.04 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are one shorter (2.83 Å) and three longer (2.85 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two In3+ atoms to form distorted TeMn2In2 tetrahedra that share corners with two equivalent TeMn2In2 tetrahedra, corners with five equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn3In trigonal pyramid. In the fourth Te2- site, Te2- is bonded to three equivalent Mn2+ and one In3+ atom to form TeMn3In trigonal pyramids that share corners with five equivalent TeMn2In2 tetrahedra, corners with six equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn2In2 tetrahedra.
DOI: 10.17188/1281067
title: Materials Data on K2Fe2P2O7F2 by Materials Project

description: K2Fe2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) K–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.37 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.45 Å) Fe–O bond lengths. P5+ is bonded to three O2- and one F1- atom to form corner-sharing PO3F tetrahedra. There is two shorter (1.50 Å) and one longer (1.62 Å) P–O bond length. The P–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent K1+ and two Fe2+ atoms to form distorted corner-sharing OK2Fe2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1281068
title: Materials Data on Cu3B7IO13 by Materials Project

description: Cu3B7O13I crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.05 Å. Both Cu–I bond lengths are 3.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. I1- is bonded to six equivalent Cu2+ atoms to form corner-sharing ICu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281073
title: Materials Data on C5N4 by Materials Project

description: C(CN)4 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of twenty-four hydrogen cyanide molecules and six methane molecules.
DOI: 10.17188/1281094
title: Materials Data on Fe2Te2Ru2(CO)11 by Materials Project

description: (RuFeTe(CO)4)2(CO)3 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of twelve formaldehyde molecules and two RuFeTe(CO)4 sheets oriented in the (0, 0, 1) direction. In each RuFeTe(CO)4 sheet, Ru4+ is bonded in a 4-coordinate geometry to two equivalent Te2- atoms. Both Ru–Te bond lengths are 2.78 Å. Fe3+ is bonded in a 5-coordinate geometry to three C+1.09+ and two equivalent Te2- atoms. There is two shorter (1.78 Å) and one longer (1.80 Å) Fe–C bond length. Both Fe–Te bond lengths are 2.61 Å. There are four inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.09+ site, C+1.09+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.09+ site, C+1.09+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.09+ site, C+1.09+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ru4+, two equivalent Fe3+, and two O2- atoms. There are one shorter (3.51 Å) and one longer (3.82 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ and one Te2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ atom.
DOI: 10.17188/1281095
title: Materials Data on Ni3P4PbO14 by Materials Project

description: PbNi3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one PbO8 hexagonal bipyramid, corners with six PO4 tetrahedra, an edgeedge with one PbO8 hexagonal bipyramid, and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.23 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.15 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with four NiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Pb–O bond distances ranging from 2.61–2.74 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO8 hexagonal bipyramid, corners with four NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO8 hexagonal bipyramid, corners with five NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom.