cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733117
title: Materials Data on CaSn4S9 by Materials Project

description: CaSn4S9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Sn–S bond distances ranging from 2.55–2.85 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sn–S bond distances ranging from 2.52–2.84 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded to four Sn4+ atoms to form edge-sharing SSn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn4+ atoms.
DOI: 10.17188/1733118
title: Materials Data on C2N2O5 by Materials Project

description: (CO2)2N2O is Cyanogen Chloride-like structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two hydroxylamine, o-amino- molecules.
DOI: 10.17188/1733119
title: Materials Data on Nb2CuRe by Materials Project

description: Nb2ReCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2ReCu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Re and one Cu atom. The Nb–Re bond length is 2.30 Å. The Nb–Cu bond length is 2.64 Å. Re is bonded in a linear geometry to two equivalent Nb atoms. Cu is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1733120
title: Materials Data on Sm2MgSe4 by Materials Project

description: MgSm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent SmSe6 pentagonal pyramids and a faceface with one SmSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.45–2.62 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.85–3.25 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form distorted SmSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent SmSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Sm–Se bond distances ranging from 2.75–3.04 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Sm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Sm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sm3+ atoms.
DOI: 10.17188/1733121
title: Materials Data on YbEuO3 by Materials Project

description: YbEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.11 Å. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent YbO6 octahedra. All Eu–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent Yb3+ and four equivalent Eu3+ atoms.
DOI: 10.17188/1733124
title: Materials Data on YNiC2 by Materials Project

description: YNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.65 Å) and four longer (2.67 Å) Y–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Y3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.37 Å.
DOI: 10.17188/1733125
title: Materials Data on Cs2InCuCl6 by Materials Project

description: Cs2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.66 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.
DOI: 10.17188/1733127
title: Materials Data on Li4MnFe3(PO4)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: 10.17188/1733128
title: Materials Data on BC2N by Materials Project

description: BC2N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to one C and two equivalent N3- atoms. The B–C bond length is 1.59 Å. Both B–N bond lengths are 1.59 Å. In the second B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three C atoms. There is two shorter (1.56 Å) and one longer (1.58 Å) B–C bond length. There are three inequivalent C sites. In the first C site, C is bonded to one B3+ and three C atoms to form distorted CBC3 tetrahedra that share corners with eight equivalent NBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.58 Å) C–C bond length. In the second C site, C is bonded to one B3+, one C, and two equivalent N3- atoms to form distorted corner-sharing CBCN2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) C–N bond length. In the third C site, C is bonded to one B3+, one C, and two equivalent N3- atoms to form distorted corner-sharing CBCN2 tetrahedra. Both C–N bond lengths are 1.56 Å. N3- is bonded to one B3+ and three C atoms to form NBC3 tetrahedra that share corners with four equivalent CBC3 tetrahedra and corners with four equivalent NBC3 tetrahedra.
DOI: 10.17188/1733129
title: Materials Data on SrLa3Mn4O12 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: 10.17188/1733130
title: Materials Data on TiBe2Rh by Materials Project

description: Be2TiRh crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Be2TiRh ribbons oriented in the (0, 0, 1) direction. Be is bonded in a distorted linear geometry to one Ti and one Rh atom. The Be–Ti bond length is 2.52 Å. The Be–Rh bond length is 2.03 Å. Ti is bonded in a linear geometry to two equivalent Be atoms. Rh is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1733131
title: Materials Data on AlMoP2O9 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: 10.17188/1733132
title: Materials Data on DyCdIn by Materials Project

description: DyCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.23 Å) and three longer (3.43 Å) Dy–Cd bond lengths. There are three shorter (3.22 Å) and three longer (3.66 Å) Dy–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Dy, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.85 Å. The Cd–In bond length is 3.13 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.92 Å.
DOI: 10.17188/1733133
title: Materials Data on Ce2Sb2Se5 by Materials Project

description: Ce2Sb2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with two equivalent SbSe5 square pyramids, edges with three equivalent CeSe7 pentagonal bipyramids, edges with three equivalent SbSe5 square pyramids, and faces with two equivalent CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with three equivalent SbSe5 square pyramids, and edges with seven CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.95–3.10 Å. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with five CeSe7 pentagonal bipyramids, edges with three equivalent CeSe7 pentagonal bipyramids, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.74–3.09 Å. In the second Sb2+ site, Sb2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.84–3.31 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Ce3+ and five Sb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Sb2+ atom. In the third Se2- site, Se2- is bonded to four Ce3+ and one Sb2+ atom to form distorted edge-sharing SeCe4Sb square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Sb2+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Sb2+ atoms.
DOI: 10.17188/1733134
title: Materials Data on Pr(Al5Os)2 by Materials Project

description: Pr(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Os and sixteen Al atoms. All Pr–Os bond lengths are 3.49 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.70 Å. Os is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Pr and two equivalent Os atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Pr and two equivalent Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Pr and two equivalent Os atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Pr and two equivalent Os atoms.
DOI: 10.17188/1733136
title: Materials Data on CsNdO3 by Materials Project

description: CsNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Cs–O bond lengths are 3.34 Å. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.36 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Nd atoms.
DOI: 10.17188/1733137
title: Materials Data on ZrTiPd by Materials Project

description: ZrTiPd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pd atoms. There are a spread of Zr–Zr bond distances ranging from 3.25–3.31 Å. There are a spread of Zr–Ti bond distances ranging from 3.07–3.19 Å. There are a spread of Zr–Pd bond distances ranging from 2.99–3.29 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ti, and five Pd atoms. All Zr–Zr bond lengths are 3.31 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.20 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.18 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pd atoms. There are a spread of Zr–Ti bond distances ranging from 3.07–3.19 Å. There are a spread of Zr–Pd bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Zr and six Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.60–2.73 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and two equivalent Pd atoms. There are one shorter (2.56 Å) and one longer (2.81 Å) Ti–Ti bond lengths. Both Ti–Pd bond lengths are 2.68 Å. In the third Ti site, Ti is bonded to six Zr, four equivalent Ti, and two equivalent Pd atoms to form a mixture of distorted corner and edge-sharing TiZr6Ti4Pd2 cuboctahedra. Both Ti–Pd bond lengths are 2.70 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Pd atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Pd–Pd bond lengths.
DOI: 10.17188/1733139
title: Materials Data on SmThB12 by Materials Project

description: ThSmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th4+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Th–B bond lengths are 3.02 Å. Sm2+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.02 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Th4+, two equivalent Sm2+, and five equivalent B+0.50- atoms. There is one shorter (1.63 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1733140
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with six equivalent MgMg6Cd6 cuboctahedra, and faces with fourteen equivalent CdMg3Cd9 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with seven equivalent MgMg6Cd6 cuboctahedra, and faces with thirteen equivalent CdMg3Cd9 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.22 Å) Cd–Cd bond lengths.
DOI: 10.17188/1733141
title: Materials Data on MoPd3 by Materials Project

description: MoPd3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Pd bond lengths are 2.75 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with twelve equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the third Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo3Pd9 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with sixteen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with thirty-four PdMo3Pd9 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–5.59 Å. In the fifth Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. All Pd–Pd bond lengths are 2.80 Å.
DOI: 10.17188/1733142
title: Materials Data on Li3Cr4(PO4)6 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: 10.17188/1733143
title: Materials Data on P4WO12 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: 10.17188/1733144
title: Materials Data on MnH20S2(NO7)2 by Materials Project

description: MnH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two MnH12(SO7)2 clusters. In each MnH12(SO7)2 cluster, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.18 Å) and four longer (2.21 Å) Mn–O bond lengths. 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 (1.71 Å) H–O bond length. In the second 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 third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.