cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757873
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.89 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.12 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.61 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.62 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.56 Å) and one longer (2.76 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1757874
title: Materials Data on Li4Ti3CrO8 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: 10.17188/1757875
title: Materials Data on V2O5 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: 10.17188/1757876
title: Materials Data on Rb2InGaBr6 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: 10.17188/1757877
title: Materials Data on Rb2Cr2O7 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: 10.17188/1757878
title: Materials Data on SiSnO4 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: 10.17188/1757879
title: Materials Data on Tm(FeO2)2 by Materials Project

description: TmFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.26 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent TmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four equivalent OTm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Fe+2.50+ atom to form OTm3Fe tetrahedra that share corners with nine equivalent OTm3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OTm3Fe tetrahedra.
DOI: 10.17188/1757880
title: Materials Data on NClO3 by Materials Project

description: ClONO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two chlorine nitrate molecules. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.20 Å) and one longer (1.64 Å) N–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one N and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1757881
title: Materials Data on EuEr by Materials Project

description: ErEu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Eu atoms to form ErEu6Er6 cuboctahedra that share corners with eighteen equivalent ErEu6Er6 cuboctahedra, edges with six equivalent ErEu6Er6 cuboctahedra, edges with twelve equivalent EuEu6Er6 cuboctahedra, faces with eight equivalent ErEu6Er6 cuboctahedra, and faces with twelve equivalent EuEu6Er6 cuboctahedra. All Er–Er bond lengths are 3.66 Å. All Er–Eu bond lengths are 3.69 Å. Eu is bonded to six equivalent Er and six equivalent Eu atoms to form EuEu6Er6 cuboctahedra that share corners with eighteen equivalent EuEu6Er6 cuboctahedra, edges with six equivalent EuEu6Er6 cuboctahedra, edges with twelve equivalent ErEu6Er6 cuboctahedra, faces with eight equivalent EuEu6Er6 cuboctahedra, and faces with twelve equivalent ErEu6Er6 cuboctahedra. All Eu–Eu bond lengths are 3.66 Å.
DOI: 10.17188/1757883
title: Materials Data on V3(O2F)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: 10.17188/1757884
title: Materials Data on RbFeS2 by Materials Project

description: RbFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Rb1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1757885
title: Materials Data on ZnS 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: 10.17188/1757886
title: Materials Data on PrFeNi4 by Materials Project

description: PrNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Pr–Fe bond lengths are 2.90 Å. There are three shorter (2.90 Å) and twelve longer (3.20 Å) Pr–Ni bond lengths. Fe is bonded to three equivalent Pr and nine Ni atoms to form distorted FePr3Ni9 cuboctahedra that share corners with twenty-one NiPr3Fe3Ni6 cuboctahedra, edges with six equivalent FePr3Ni9 cuboctahedra, faces with two equivalent FePr3Ni9 cuboctahedra, and faces with twenty-one NiPr3Fe3Ni6 cuboctahedra. There are six shorter (2.45 Å) and three longer (2.90 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Ni atoms to form distorted NiPr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FePr3Ni9 cuboctahedra, corners with twelve equivalent NiPr4Fe2Ni6 cuboctahedra, edges with six equivalent NiPr3Fe3Ni6 cuboctahedra, faces with three equivalent FePr3Ni9 cuboctahedra, and faces with twenty NiPr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Pr, two equivalent Fe, and six Ni atoms to form NiPr4Fe2Ni6 cuboctahedra that share corners with four equivalent FePr3Ni9 cuboctahedra, corners with twenty NiPr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiPr4Fe2Ni6 cuboctahedra, faces with six equivalent FePr3Ni9 cuboctahedra, and faces with sixteen NiPr3Fe3Ni6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.
DOI: 10.17188/1757887
title: Materials Data on K2LaPCO7 by Materials Project

description: K2LaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.08 Å. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.51 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P5+ atom.
DOI: 10.17188/1757888
title: Materials Data on Li2Mn3GaO8 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: 10.17188/1757889
title: Materials Data on Y2BePd by Materials Project

description: BeY2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeY2Pd ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Y atoms. Both Be–Y bond lengths are 2.64 Å. Y is bonded in a linear geometry to one Be and one Pd atom. The Y–Pd bond length is 2.56 Å. Pd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1757890
title: Materials Data on Co2TeSO8 by Materials Project

description: Co2TeSO8 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Co–O bond distances ranging from 1.83–2.20 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms.
DOI: 10.17188/1757891
title: Materials Data on Fe4Se3N2 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: 10.17188/1757892
title: Materials Data on Pr2BC by Materials Project

description: Pr2BC crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Pr2BC sheet oriented in the (2, 0, -1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent C3- atoms. There are one shorter (2.48 Å) and two longer (2.60 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four equivalent B3- and two equivalent C3- atoms. There are two shorter (2.74 Å) and two longer (2.94 Å) Pr–B bond lengths. Both Pr–C bond lengths are 2.63 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pr3+ and one C3- atom. The B–C bond length is 1.50 Å. C3- is bonded to five Pr3+ and one B3- atom to form distorted edge-sharing CPr5B octahedra.
DOI: 10.17188/1757893
title: Materials Data on Sm2(Ga3Ru)3 by Materials Project

description: Sm2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.65 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Sm, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1757895
title: Materials Data on Re2PbC(NO5)2 by Materials Project

description: (Re2PbCNO10)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Re2PbCNO10 clusters. In each Re2PbCNO10 cluster, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Re–O bond distances ranging from 1.72–1.79 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Re–O bond distances ranging from 1.72–1.80 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent ReO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.36 Å. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.29 Å. N1+ is bonded in a 1-coordinate geometry to one C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re6+ and one Pb2+ atom.
DOI: 10.17188/1757896
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.43–3.57 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.
DOI: 10.17188/1757897
title: Materials Data on Cr2O3 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: 10.17188/1757898
title: Materials Data on Rb2LaBr5 by Materials Project

description: Rb2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.78 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.99–3.08 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one La3+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4La trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent Rb1+ and one La3+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4La trigonal bipyramids.
DOI: 10.17188/1757899
title: Materials Data on Cs2ScCuCl6 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: 10.17188/1757900
title: Materials Data on Mn3Cr3(SbO8)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: 10.17188/1757902
title: Materials Data on MnPO4 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: 10.17188/1757903
title: Materials Data on MoH8(NO2)2 by Materials Project

description: (NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are three 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- and one O2- atom. The H–O bond length is 1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.
DOI: 10.17188/1757904
title: Materials Data on MgSO9 by Materials Project

description: MgSO5(O2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one MgSO5 ribbon oriented in the (1, 0, 0) direction. In the MgSO5 ribbon, Mg is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.08 Å. S is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.49–1.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a water-like geometry to one S and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom.