cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699291
title: Materials Data on NiP2(PbO4)2 by Materials Project

description: Pb2Ni(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.16 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, two equivalent Pb2+, and one P5+ atom.
DOI: 10.17188/1699292
title: Materials Data on Fe4Te3S by Materials Project

description: Fe4Te3S crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Fe4Te3S sheets oriented in the (0, 1, 0) direction. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are two shorter (2.58 Å) and one longer (2.59 Å) Fe–Te bond lengths. The Fe–S bond length is 2.26 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Te bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent S2- atoms. Both Fe–Te bond lengths are 2.58 Å. Both Fe–S bond lengths are 2.28 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. S2- is bonded in a 4-coordinate geometry to four Fe2+ atoms.
DOI: 10.17188/1699293
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. The Fe–F bond length is 2.11 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.92 Å) and two longer (2.02 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. The Fe–F bond length is 2.11 Å. In the fifth Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.92 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.03 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. The Fe–F bond length is 2.08 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1699294
title: Materials Data on V4N3 by Materials Project

description: V4N3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three V4N3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.10 Å) V–N bond lengths. In the second V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All V–N bond lengths are 1.96 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N3- site, N3- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1699295
title: Materials Data on LiY2Ga by Materials Project

description: LiY2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Ga ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.31 Å. Y is bonded in a linear geometry to one Li and one Ga atom. The Y–Ga bond length is 2.63 Å. Ga is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1699296
title: Materials Data on GdTe by Materials Project

description: GdTe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing GdTe6 pentagonal pyramids. All Gd–Te bond lengths are 3.16 Å. Te is bonded to six equivalent Gd atoms to form a mixture of distorted edge, face, and corner-sharing TeGd6 pentagonal pyramids.
DOI: 10.17188/1699298
title: Materials Data on BaGe3O8 by Materials Project

description: BaGe3O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six GeO6 octahedra, edges with four equivalent BaO12 cuboctahedra, edges with six GeO6 octahedra, and faces with two GeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ba–O bond distances ranging from 2.88–3.13 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four equivalent BaO12 cuboctahedra, corners with two GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, and edges with four GeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.88–1.98 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with three GeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. In the third Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with three GeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ge atoms. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Ba and two Ge atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba and three Ge atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba and three Ge atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ge atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Ba and two Ge atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ge atom.
DOI: 10.17188/1699299
title: Materials Data on H3S by Materials Project

description: SH3 is High-temperature superconductor structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two SH3 clusters. H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.45 Å. S1- is bonded in a distorted T-shaped geometry to three equivalent H+0.33+ atoms.
DOI: 10.17188/1699301
title: Materials Data on Pr2Fe6Co8B by Materials Project

description: Pr2Fe6Co8B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eight Fe, eight Co, and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.16 Å. There are a spread of Pr–Co bond distances ranging from 3.01–3.25 Å. Both Pr–B bond lengths are 3.23 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (3.04 Å) and two longer (3.36 Å) Pr–Fe bond lengths. There are a spread of Pr–Co bond distances ranging from 3.03–3.29 Å. The Pr–B bond length is 2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Pr, four equivalent Fe, and four equivalent Co atoms to form distorted FePr4Fe4Co4 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with eight equivalent CoPr3Fe3Co6 cuboctahedra, and faces with four equivalent CoPr3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.75 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.40–2.73 Å. The Fe–B bond length is 2.10 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Pr, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.60–2.73 Å. In the second Co site, Co is bonded to three Pr, three Fe, and six Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with four equivalent CoPr3Fe3Co6 cuboctahedra, an edgeedge with one CoPr3Fe3Co6 cuboctahedra, faces with two equivalent FePr4Fe4Co4 cuboctahedra, and faces with two equivalent CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Pr, four Fe, and six Co atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.
DOI: 10.17188/1699302
title: Materials Data on InP2PbO8 by Materials Project

description: InPbP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. Pb4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.96 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 equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–50°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+, one Pb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom.
DOI: 10.17188/1699303
title: Materials Data on LiCr2(PO5)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: 10.17188/1699304
title: Materials Data on Th(SO4)2 by Materials Project

description: Th(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom.
DOI: 10.17188/1699305
title: Materials Data on TiCu2 by Materials Project

description: Cu2Ti crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a distorted q6 geometry to ten equivalent Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.60–2.69 Å. Cu is bonded in a 12-coordinate geometry to five equivalent Ti atoms.
DOI: 10.17188/1699309
title: Materials Data on FeAg by Materials Project

description: FeAg is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six Ag atoms to form FeFe6Ag6 cuboctahedra that share corners with twelve FeFe6Ag6 cuboctahedra, edges with twelve FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent FeFe6Ag6 cuboctahedra, and faces with twelve AgFe6Ag6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ag bond lengths are 2.81 Å. In the second Fe site, Fe is bonded to ten equivalent Fe and six Ag atoms to form FeFe10Ag6 cuboctahedra that share corners with ten AgFe6Ag6 cuboctahedra, corners with twelve FeFe6Ag6 cuboctahedra, edges with eight AgFe6Ag6 cuboctahedra, edges with sixteen FeFe6Ag6 cuboctahedra, faces with sixteen equivalent FeFe10Ag6 cuboctahedra, and faces with eighteen AgFe6Ag6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.75–5.51 Å. All Fe–Ag bond lengths are 2.81 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with twelve AgFe6Ag6 cuboctahedra, edges with twelve equivalent FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with twelve equivalent FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å. In the second Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Fe bond lengths are 2.81 Å. All Ag–Ag bond lengths are 2.75 Å. In the third Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å.
DOI: 10.17188/1699310
title: Materials Data on SmCdPd by Materials Project

description: SmPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Sm–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.39 Å) Sm–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sm and four Pd atoms.
DOI: 10.17188/1699311
title: Materials Data on Ca2Mg5Si8(HO12)2 by Materials Project

description: Ca2Mg5Si8O22(OH)2 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.