cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727860
title: Materials Data on Sr2LaSbO6 by Materials Project

description: Sr2LaSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LaO6 octahedra, and faces with four equivalent SbO6 octahedra. All Sr–O bond lengths are 3.06 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.32 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one La3+, and one Sb5+ atom.
DOI: 10.17188/1727862
title: Materials Data on Ti5CuBi3 by Materials Project

description: Ti5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TiCu2Bi5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.64 Å. There are a spread of Ti–Bi bond distances ranging from 2.84–2.96 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Bi atoms. Both Ti–Ti bond lengths are 2.80 Å. All Ti–Bi bond lengths are 2.97 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1727863
title: Materials Data on Pb6CNO11 by Materials Project

description: Pb6CNO11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb6CNO11 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Pb+2.33+ sites. In the first Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.83 Å. In the second Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.50 Å) Pb–O bond lengths. In the third Pb+2.33+ site, Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.35 Å) Pb–O bond lengths. In the fourth Pb+2.33+ site, Pb+2.33+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.76 Å. In the fifth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.65 Å. In the sixth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Pb–O bond lengths. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one N5+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pb+2.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.33+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.33+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one C3+ atom.
DOI: 10.17188/1727864
title: Materials Data on Ba2EuCu2HgO7 by Materials Project

description: Ba2EuCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.46 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.59 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.74 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eight OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of corner and edge-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727865
title: Materials Data on Sc2TlNi by Materials Project

description: Sc2NiTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2NiTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ni and one Tl atom. The Sc–Ni bond length is 2.22 Å. The Sc–Tl bond length is 2.93 Å. Ni is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1727866
title: Materials Data on AlSb5Se5Cl4 by Materials Project

description: AlSb5Se5Cl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb5Se5Cl4 ribbon oriented in the (0, 1, 1) direction. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are five inequivalent Sb+2.20+ sites. In the first Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Sb–Se bond lengths. In the second Sb+2.20+ site, Sb+2.20+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Sb–Se bond lengths. In the third Sb+2.20+ site, Sb+2.20+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.27 Å. In the fourth Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the fifth Sb+2.20+ site, Sb+2.20+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ and one Cl1- atom. The Se–Cl bond length is 3.56 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Sb+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb+2.20+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1727867
title: Materials Data on Li6V3P8O29 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: 10.17188/1727868
title: Materials Data on HoNiB4 by Materials Project

description: HoNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.77–2.86 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.79 Å) and eight longer (2.84 Å) Ho–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.07 Å) and four longer (2.18 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ho3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.69 Å.
DOI: 10.17188/1727870
title: Materials Data on Ta2Cu(ReSe4)2 by Materials Project

description: TaReCuSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCuSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReCuSe4 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.51 Å) and three longer (2.66 Å) Re–Se bond lengths. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CuSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.67 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta+4.50+ and three equivalent Cu1+ atoms to form distorted SeTa3Cu3 pentagonal pyramids that share corners with three equivalent SeCu3Re3 pentagonal pyramids and edges with nine SeTa3Cu3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCu3Re3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the TaSe2 sheet, Ta+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms.
DOI: 10.17188/1727871
title: Materials Data on NdNiB4 by Materials Project

description: NdNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Nd–B bond distances ranging from 2.84–2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.85 Å) and eight longer (2.89 Å) Nd–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.11 Å) and four longer (2.23 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Nd3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.77 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Nd3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1727872
title: Materials Data on LiFeSiO4 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: 10.17188/1727873
title: Materials Data on MgCu(Si2O5)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: 10.17188/1727874
title: Materials Data on SrLa3MnCuO8 by Materials Project

description: SrLa3MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.92–2.30 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with seventeen OSrLa3MnCu octahedra, edges with two equivalent OSr2La3Mn octahedra, and faces with four equivalent OSrLa3MnCu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Mn3+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSrLa3MnCu octahedra, edges with two equivalent OSrLa4Mn octahedra, and faces with four equivalent OSrLa3MnCu octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, one Mn3+, and one Cu2+ atom to form distorted OSrLa3MnCu octahedra that share corners with eight OSrLa4Mn octahedra, edges with two equivalent OSrLa3MnCu octahedra, and faces with six OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 2–53°.
DOI: 10.17188/1727875
title: Materials Data on GaSiC4N by Materials Project

description: GaSiC4N crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to one C1- and three N3- atoms. The Ga–C bond length is 1.89 Å. There are a spread of Ga–N bond distances ranging from 1.97–2.11 Å. In the second Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to one C1- and three N3- atoms. The Ga–C bond length is 1.88 Å. There are a spread of Ga–N bond distances ranging from 2.00–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two C1- and one N3- atom. There is one shorter (1.75 Å) and one longer (1.93 Å) Si–C bond length. The Si–N bond length is 1.68 Å. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two C1- and one N3- atom. There is one shorter (1.91 Å) and one longer (1.99 Å) Si–C bond length. The Si–N bond length is 1.83 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one C1- atom. The C–C bond length is 1.30 Å. In the second C1- site, C1- is bonded in a linear geometry to one Ga3+ and one C1- atom. The C–C bond length is 1.32 Å. In the third C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.44 Å. In the fourth C1- site, C1- is bonded in a 4-coordinate geometry to three C1- atoms. There is one shorter (1.43 Å) and one longer (1.50 Å) C–C bond length. In the fifth C1- site, C1- is bonded in a distorted T-shaped geometry to one Si4+ and two equivalent C1- atoms. In the sixth C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.41 Å) and one longer (1.45 Å) C–C bond length. In the seventh C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.45 Å. In the eighth C1- site, C1- is bonded in a 2-coordinate geometry to three C1- atoms. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ga3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ga3+ and one Si4+ atom.
DOI: 10.17188/1727876
title: Materials Data on Mn3P4H12(NO8)2 by Materials Project

description: Mn3P4H12(NO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn3P4H12(NO8)2 sheet oriented in the (1, 0, 0) direction. 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 five PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.35 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 three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate 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 distorted trigonal planar geometry to one Mn2+, one P5+, and one H1+ atom.