cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691243
title: Materials Data on La4Ni3MoO12 by Materials Project

description: La4MoNi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.99 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.97 Å) Mo–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NiO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.06 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mo6+, and one Ni2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two Ni2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+, one Mo6+, and one Ni2+ atom.
DOI: 10.17188/1691244
title: Materials Data on Nb4VS8 by Materials Project

description: Nb4VS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent VS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent VS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one V2+ atom.
DOI: 10.17188/1691245
title: Materials Data on Mo3Ru2 by Materials Project

description: Mo3Ru2 is beta Uranium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to eight Mo and seven Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.20 Å. There are a spread of Mo–Ru bond distances ranging from 2.84–3.16 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to seven Mo and eight Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.62–3.20 Å. There are a spread of Mo–Ru bond distances ranging from 2.81–3.11 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and five Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.59–3.13 Å. There are a spread of Mo–Ru bond distances ranging from 2.66–2.98 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and five Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.64–3.06 Å. There are a spread of Mo–Ru bond distances ranging from 2.67–3.01 Å. In the fifth Mo site, Mo is bonded in a 7-coordinate geometry to nine Mo and five Ru atoms. Both Mo–Mo bond lengths are 2.48 Å. There are a spread of Mo–Ru bond distances ranging from 2.73–2.82 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to seven Mo and seven Ru atoms. There are a spread of Mo–Ru bond distances ranging from 2.47–2.80 Å. In the seventh Mo site, Mo is bonded in a 7-coordinate geometry to nine Mo and five Ru atoms. There are three shorter (2.75 Å) and two longer (2.83 Å) Mo–Ru bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Mo and six Ru atoms to form RuMo6Ru6 cuboctahedra that share corners with sixteen RuMo9Ru3 cuboctahedra, edges with two equivalent RuMo6Ru6 cuboctahedra, and faces with four equivalent RuMo9Ru3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to eight Mo and four equivalent Ru atoms to form RuMo8Ru4 cuboctahedra that share corners with sixteen RuMo9Ru3 cuboctahedra, edges with two equivalent RuMo8Ru4 cuboctahedra, and faces with four equivalent RuMo9Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.63 Å. In the third Ru site, Ru is bonded to nine Mo and three Ru atoms to form RuMo9Ru3 cuboctahedra that share corners with eleven RuMo8Ru4 cuboctahedra, edges with three equivalent RuMo9Ru3 cuboctahedra, and faces with seven RuMo6Ru6 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.80 Å) Ru–Ru bond lengths. In the fourth Ru site, Ru is bonded to nine Mo and three Ru atoms to form RuMo9Ru3 cuboctahedra that share corners with eleven RuMo6Ru6 cuboctahedra, edges with three equivalent RuMo9Ru3 cuboctahedra, and faces with seven RuMo8Ru4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.75 Å) Ru–Ru bond lengths. In the fifth Ru site, Ru is bonded in a distorted linear geometry to nine Mo and five Ru atoms.
DOI: 10.17188/1691246
title: Materials Data on La3Eu by Materials Project

description: EuLa3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve La atoms to form EuLa12 cuboctahedra that share corners with six equivalent EuLa12 cuboctahedra, corners with twelve LaLa8Eu4 cuboctahedra, edges with eighteen LaLa8Eu4 cuboctahedra, faces with eight equivalent EuLa12 cuboctahedra, and faces with twelve LaLa8Eu4 cuboctahedra. There are a spread of Eu–La bond distances ranging from 3.72–3.78 Å. There are four inequivalent La sites. In the first La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.68–3.84 Å. In the second La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.68–3.85 Å. In the third La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. In the fourth La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with fourteen LaLa8Eu4 cuboctahedra, edges with six equivalent EuLa12 cuboctahedra, edges with twelve LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with sixteen LaLa8Eu4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.68–3.85 Å.
DOI: 10.17188/1691247
title: Materials Data on CaSmMn2O6 by Materials Project

description: CaSmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 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 2.34–2.68 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.70 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Sm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaSmMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Sm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaSmMn2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Sm3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Sm3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1691249
title: Materials Data on Ca3HoMn4O12 by Materials Project

description: Ca3HoMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.55 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.75+ atoms.
DOI: 10.17188/1691250
title: Materials Data on Li2VOF3 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: 10.17188/1691251
title: Materials Data on NaCrH12(SO4)2 by Materials Project

description: NaCrH12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent H1+ and six equivalent O2- atoms to form distorted NaH6O6 cuboctahedra that share edges with six equivalent CrH6O6 cuboctahedra and faces with two equivalent SO4 tetrahedra. All Na–H bond lengths are 2.73 Å. All Na–O bond lengths are 2.83 Å. Cr3+ is bonded to six equivalent H1+ and six equivalent O2- atoms to form distorted CrH6O6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent NaH6O6 cuboctahedra. All Cr–H bond lengths are 2.49 Å. All Cr–O bond lengths are 2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+, one Cr3+, and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. S is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrH6O6 cuboctahedra and a faceface with one NaH6O6 cuboctahedra. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+, one Cr3+, and one S atom.
DOI: 10.17188/1691252
title: Materials Data on K2Ni(PO3)4 by Materials Project

description: K2Ni(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.13 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.
DOI: 10.17188/1691254
title: Materials Data on SrYGa3O7 by Materials Project

description: SrYGa3O7 is Esseneite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.46 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.87 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OY2Ga2 tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Y3+, and one Ga3+ atom to form distorted OSrY2Ga tetrahedra that share corners with two OSr2Ga2 tetrahedra and edges with two OY2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Y3+, and two Ga3+ atoms.
DOI: 10.17188/1691256
title: Materials Data on Ge by Materials Project

description: Ge is Hg_xSn structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ge is bonded to eight equivalent Ge atoms to form a mixture of corner and edge-sharing GeGe8 hexagonal bipyramids. There are a spread of Ge–Ge bond distances ranging from 2.70–2.95 Å.
DOI: 10.17188/1691257
title: Materials Data on Tm2(Al3Rh)3 by Materials Project

description: Tm2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms.
DOI: 10.17188/1691258
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.66 Å. 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 seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–75°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids.