cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757905
title: Materials Data on TbMnB4 by Materials Project

description: TbMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.60–2.72 Å. Mn2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.25–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Mn2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Mn2+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb4+, four equivalent Mn2+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Mn2+, and three B+1.50- atoms.
DOI: 10.17188/1757906
title: Materials Data on V3As2O9 by Materials Project

description: V3As2O9 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3As2O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.04 Å) V–O bond length. As+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one As+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1757907
title: Materials Data on Y2BeAlBO7 by Materials Project

description: Y2Al(BeB)O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.59 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.78 Å) Al–O bond length. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Y3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two Y3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two Y3+, and one B3+ atom.
DOI: 10.17188/1757908
title: Materials Data on Li7Co5O12 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: 10.17188/1757909
title: Materials Data on Dy3Y by Materials Project

description: Dy3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Y atoms to form DyDy8Y4 cuboctahedra that share corners with four equivalent YDy12 cuboctahedra, corners with fourteen equivalent DyDy8Y4 cuboctahedra, edges with six equivalent YDy12 cuboctahedra, edges with twelve equivalent DyDy8Y4 cuboctahedra, faces with four equivalent YDy12 cuboctahedra, and faces with sixteen equivalent DyDy8Y4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.53–3.63 Å. There are two shorter (3.53 Å) and two longer (3.62 Å) Dy–Y bond lengths. Y is bonded to twelve equivalent Dy atoms to form YDy12 cuboctahedra that share corners with six equivalent YDy12 cuboctahedra, corners with twelve equivalent DyDy8Y4 cuboctahedra, edges with eighteen equivalent DyDy8Y4 cuboctahedra, faces with eight equivalent YDy12 cuboctahedra, and faces with twelve equivalent DyDy8Y4 cuboctahedra.
DOI: 10.17188/1757910
title: Materials Data on LaY9Si8 by Materials Project

description: LaY9Si8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.10–3.62 Å. There are nine inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.88–3.02 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.03 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.03 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.04 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.93–3.31 Å. In the sixth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.96–3.26 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.05–3.68 Å. In the eighth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Y–Si bond distances ranging from 3.03–3.15 Å. In the ninth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–Si bond distances ranging from 3.09–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent La, six Y, and one Si atom. The Si–Si bond length is 2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. The Si–Si bond length is 2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to one La, six Y, and one Si atom. In the eighth Si site, Si is bonded in a 8-coordinate geometry to one La, six Y, and one Si atom.
DOI: 10.17188/1757913
title: Materials Data on Ni3Cl4 by Materials Project

description: Ni3Cl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.49 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.50 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form edge-sharing NiCl6 octahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fifth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.
DOI: 10.17188/1757914
title: Materials Data on LaGdB12 by Materials Project

description: GdLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Gd–B bond lengths are 3.04 Å. La3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All La–B bond lengths are 3.04 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Gd3+, two equivalent La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent La3+ and five B+0.50- atoms. The B–B bond length is 1.65 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Gd3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.
DOI: 10.17188/1757916
title: Materials Data on Ba2ZnBi2 by Materials Project

description: Ba2ZnBi2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two equivalent Zn and six equivalent Bi atoms. Both Ba–Zn bond lengths are 3.44 Å. There are a spread of Ba–Bi bond distances ranging from 3.67–3.73 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Zn–Bi bond lengths are 2.90 Å. Bi is bonded in a 8-coordinate geometry to six equivalent Ba and two equivalent Zn atoms.
DOI: 10.17188/1757917
title: Materials Data on CaY4Sb3O14 by Materials Project

description: CaY4Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.86 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.80 Å. In the third Y site, Y is bonded to eight O atoms to form YO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.20–2.54 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are four shorter (2.04 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. All Sb–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with two equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the second O site, O is bonded to two Y and two Sb atoms to form distorted OY2Sb2 trigonal pyramids that share corners with six OCaY2Sb tetrahedra, corners with six equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fourth O site, O is bonded to one Ca, two equivalent Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Y and two equivalent Sb atoms.
DOI: 10.17188/1757918
title: Materials Data on Li3V2CrO6 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: 10.17188/1757919
title: Materials Data on Na5Fe3F14 by Materials Project

description: Na5Fe3F14 crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.59 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Na–F bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Fe–F bond distances ranging from 1.94–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom.
DOI: 10.17188/1757920
title: Materials Data on PrNiSb by Materials Project

description: PrNiSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to six equivalent Ni and six equivalent Sb atoms to form a mixture of edge and face-sharing PrNi6Sb6 cuboctahedra. All Pr–Ni bond lengths are 3.29 Å. All Pr–Sb bond lengths are 3.29 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Sb atoms. All Ni–Sb bond lengths are 2.54 Å. Sb is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ni atoms.
DOI: 10.17188/1757921
title: Materials Data on NaPuF4 by Materials Project

description: NaPuF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.92 Å. There are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.39–2.47 Å. In the second Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.49 Å. In the third Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.47 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of corner and edge-sharing FNa2Pu2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Pu3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the ninth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra.
DOI: 10.17188/1757922
title: Materials Data on MnPbO3 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: 10.17188/1757923
title: Materials Data on H8W3Se(NO6)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: 10.17188/1757924
title: Materials Data on Mg16Al12Te by Materials Project

description: Mg16Al12Te crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one Te atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.35 Å. The Mg–Te bond length is 2.95 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Te atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.16 Å. The Mg–Te bond length is 3.46 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Te atom. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.31 Å. The Mg–Te bond length is 3.27 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.19 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Te atom. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. The Al–Te bond length is 3.27 Å. Te is bonded in a 4-coordinate geometry to seven Mg and six equivalent Al atoms.