cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691438
title: Materials Data on ZnB3H3O7 by Materials Project

description: ZnB3H3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms.
DOI: 10.17188/1692385
title: Materials Data on Na2O2 by Materials Project

description: Na2O2 is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven equivalent O atoms. There are five shorter (2.44 Å) and two longer (2.51 Å) Na–O bond lengths. O is bonded to seven equivalent Na atoms to form a mixture of distorted corner, edge, and face-sharing ONa7 pentagonal bipyramids.
DOI: 10.17188/1692386
title: Materials Data on Nb by Materials Project

description: Nb is Tungsten-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–2.95 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–2.98 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb atoms. Both Nb–Nb bond lengths are 2.78 Å.
DOI: 10.17188/1692387
title: Materials Data on Li3MnV(PO4)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: 10.17188/1692388
title: Materials Data on MgPb2 by Materials Project

description: MgPb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPb2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.19–3.34 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1692389
title: Materials Data on Sr5ZnN4 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: 10.17188/1692390
title: Materials Data on Li5Mn2(PO4)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: 10.17188/1692391
title: Materials Data on Ho2MgSe4 by Materials Project

description: MgHo2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.73 Å) and four longer (3.29 Å) Mg–Se bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.82–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Ho3+ atoms.
DOI: 10.17188/1692393
title: Materials Data on Ca2HoMn4BiO12 by Materials Project

description: Ca2HoMn4BiO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.84 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.33 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.61 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn+3.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Mn+3.50+, and one Bi3+ atom to form distorted corner-sharing OCaMn2Bi trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ho3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mn+3.50+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Ho3+, and one Mn+3.50+ atom.
DOI: 10.17188/1692394
title: Materials Data on BH6N by Materials Project

description: NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.60 Å. All B–H bond lengths are 1.22 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1692395
title: Materials Data on Fe(PO3)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: 10.17188/1692398
title: Materials Data on Tl3S2O9 by Materials Project

description: Tl3S2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.70 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Tl–O bond distances ranging from 2.05–2.56 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Tl and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Tl and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1692399
title: Materials Data on Mn(BO2)2 by Materials Project

description: Mn(BO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.74 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.55 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms.
DOI: 10.17188/1692400
title: Materials Data on NiF3 by Materials Project

description: (NiF2)2F2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one F2 ribbon oriented in the (1, 0, 0) direction and one NiF2 sheet oriented in the (0, 0, 1) direction. In the F2 ribbon, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent F1- atoms. There is one shorter (1.47 Å) and one longer (1.89 Å) F–F bond length. In the NiF2 sheet, there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form edge-sharing NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 2.01–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form edge-sharing NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 2.02–2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ni3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ni3+ atoms.
DOI: 10.17188/1692401
title: Materials Data on CeGa3Pd by Materials Project

description: CePdGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Ce–Pd bond lengths are 3.41 Å. There are a spread of Ce–Ga bond distances ranging from 3.18–3.52 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.50 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1692402
title: Materials Data on BPt2 by Materials Project

description: Pt(BPt) is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Pt(BPt) sheets oriented in the (0, 0, 1) direction. Pt+1.50+ is bonded in a distorted T-shaped geometry to three equivalent B3- atoms. All Pt–B bond lengths are 2.20 Å. B3- is bonded to six equivalent Pt+1.50+ atoms to form distorted edge-sharing BPt6 pentagonal pyramids.
DOI: 10.17188/1692404
title: Materials Data on FeSb6Pd by Materials Project

description: FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Pd2+ is bonded to six Sb+0.83- atoms to form PdSb6 octahedra that share corners with two equivalent PdSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pd–Sb bond distances ranging from 2.66–2.71 Å. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and two equivalent Sb+0.83- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Pd2+ and two equivalent Sb+0.83- atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom.
DOI: 10.17188/1692405
title: Materials Data on Sm2USe5 by Materials Project

description: USm2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.79–3.00 Å. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.18 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent U4+ and two equivalent Sm3+ atoms. In the second Se2- site, Se2- is bonded to one U4+ and four equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeSm4U trigonal bipyramids. In the third Se2- site, Se2- is bonded to one U4+ and four equivalent Sm3+ atoms to form a mixture of corner, edge, and face-sharing SeSm4U square pyramids. In the fourth Se2- site, Se2- is bonded to one U4+ and four equivalent Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSm4U square pyramids.
DOI: 10.17188/1692406
title: Materials Data on BaPrMn2O5 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: 10.17188/1692407
title: Materials Data on LaNd3Cr4O12 by Materials Project

description: Nd3LaCr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.75 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaNdCr2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaNdCr2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Cr3+ atoms to form distorted corner-sharing ONd2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Cr3+ atoms to form distorted corner-sharing ONd2Cr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Cr3+ atoms.
DOI: 10.17188/1692408
title: Materials Data on LiNiSbO4 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: 10.17188/1692409
title: Materials Data on Mn3P4H2(PbO8)2 by Materials Project

description: Mn3P4H2(PbO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.24 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.67 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.90 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 corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.41 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Pb2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Pb2+, and one P5+ atom.