cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689325
title: Materials Data on BH6N by Materials Project

description: NH3BH3 is Tungsten structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a 5-coordinate geometry to one N3- and four H1+ atoms. The B–N bond length is 1.46 Å. There is two shorter (1.23 Å) and two longer (1.25 Å) B–H bond length. N3- is bonded in a trigonal planar geometry to one B3- and two equivalent H1+ atoms. Both N–H bond lengths are 1.01 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1689326
title: Materials Data on Cd2S by Materials Project

description: Cd2S crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Cd2S sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to three equivalent S atoms. All Cd–S bond lengths are 2.60 Å. In the second Cd site, Cd is bonded in a single-bond geometry to one S atom. The Cd–S bond length is 2.52 Å. S is bonded to four Cd atoms to form distorted corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1689327
title: Materials Data on Mn2SeN2 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: 10.17188/1689328
title: Materials Data on Mg3(TaAl9)2 by Materials Project

description: Mg3(TaAl9)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.22 Å. All Mg–Al bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.27 Å. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with six equivalent TaAl12 cuboctahedra, edges with eighteen equivalent AlMg3TaAl8 cuboctahedra, and faces with six equivalent AlMg3TaAl8 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.89 Å) Ta–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.93 Å. In the second Al site, Al is bonded to three Mg, one Ta, and eight Al atoms to form AlMg3TaAl8 cuboctahedra that share corners with fifteen equivalent AlMg3TaAl8 cuboctahedra, edges with two equivalent AlMg3TaAl8 cuboctahedra, edges with three equivalent TaAl12 cuboctahedra, a faceface with one TaAl12 cuboctahedra, and faces with fifteen equivalent AlMg3TaAl8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–3.02 Å.
DOI: 10.17188/1689329
title: Materials Data on Na2Li4Ni2C4SO16 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: 10.17188/1689330
title: Materials Data on Li2Ni(CO3)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: 10.17188/1689331
title: Materials Data on LiCrPO4 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: 10.17188/1689332
title: Materials Data on Sr18Fe18O47 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: 10.17188/1689333
title: Materials Data on Pu3Mg by Materials Project

description: MgPu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pu atoms to form MgPu12 cuboctahedra that share corners with six equivalent MgPu12 cuboctahedra, corners with twelve equivalent PuPu8Mg4 cuboctahedra, edges with eighteen equivalent PuPu8Mg4 cuboctahedra, faces with eight equivalent MgPu12 cuboctahedra, and faces with twelve equivalent PuPu8Mg4 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.36 Å) Mg–Pu bond lengths. Pu is bonded to four equivalent Mg and eight equivalent Pu atoms to form PuPu8Mg4 cuboctahedra that share corners with four equivalent MgPu12 cuboctahedra, corners with fourteen equivalent PuPu8Mg4 cuboctahedra, edges with six equivalent MgPu12 cuboctahedra, edges with twelve equivalent PuPu8Mg4 cuboctahedra, faces with four equivalent MgPu12 cuboctahedra, and faces with sixteen equivalent PuPu8Mg4 cuboctahedra. There are six shorter (3.33 Å) and two longer (3.38 Å) Pu–Pu bond lengths.
DOI: 10.17188/1689334
title: Materials Data on Ca8Mn6Al2O23 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: 10.17188/1689336
title: Materials Data on MgBO3 by Materials Project

description: MgBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Mg–O bond lengths are 2.37 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.68 Å. O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing OMg4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1689338
title: Materials Data on Ta2MnMo by Materials Project

description: Ta2MoMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Mn atom. The Ta–Mo bond length is 2.26 Å. The Ta–Mn bond length is 2.32 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1689339
title: Materials Data on TmCrO3 by Materials Project

description: TmCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent O2- atoms to form TmO12 cuboctahedra that share corners with twelve equivalent TmO12 cuboctahedra, faces with six equivalent TmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Tm–O bond lengths are 2.71 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1689340
title: Materials Data on Al2O 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: 10.17188/1689341
title: Materials Data on Ba9In4H by Materials Project

description: Ba9In4H crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent In and two equivalent H atoms to form distorted corner-sharing BaIn4H2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–In bond lengths are 3.65 Å. Both Ba–H bond lengths are 2.99 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent In and one H atom. There are two shorter (3.70 Å) and one longer (3.75 Å) Ba–In bond lengths. The Ba–H bond length is 3.01 Å. In the third Ba site, Ba is bonded in a distorted trigonal planar geometry to three equivalent In atoms. There are one shorter (3.57 Å) and two longer (3.66 Å) Ba–In bond lengths. In is bonded in a 7-coordinate geometry to seven Ba atoms. H is bonded to six Ba atoms to form corner-sharing HBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689342
title: Materials Data on MgV2(CuO4)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: 10.17188/1689343
title: Materials Data on Re2Pt(NO2)4 by Materials Project

description: Re2Pt(NO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Re2Pt(NO2)4 cluster. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.97 Å) Re–O bond length. Pt6+ is bonded in a square co-planar geometry to four N1- atoms. There is two shorter (1.81 Å) and two longer (2.03 Å) Pt–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one Pt6+ atom. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one N1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1689344
title: Materials Data on TiCrCuS4 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: 10.17188/1689345
title: Materials Data on Lu2WO6 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: 10.17188/1689346
title: Materials Data on BaCoSiO4 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: 10.17188/1689347
title: Materials Data on DyMnCu4P3 by Materials Project

description: DyMnCu4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with ten CuP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. There are a spread of Dy–P bond distances ranging from 2.83–2.92 Å. Mn2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.65 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with thirteen CuP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with six equivalent DyP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one DyP6 pentagonal pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.33–2.42 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with nine CuP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.41–2.44 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.33–2.43 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, two equivalent Mn2+, and five Cu1+ atoms.
DOI: 10.17188/1689350
title: Materials Data on Ca2TaCrO6 by Materials Project

description: Ca2CrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.76 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one Cr3+ atom to form distorted corner-sharing OCa2TaCr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one Cr3+ atom.
DOI: 10.17188/1689351
title: Materials Data on Sc2CuPd by Materials Project

description: Sc2PdCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms. All Sc–Pd bond lengths are 2.85 Å. All Sc–Cu bond lengths are 2.85 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1689352
title: Materials Data on SrCrO3 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: 10.17188/1689354
title: Materials Data on Pr3Au by Materials Project

description: Pr3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a distorted see-saw-like geometry to four equivalent Au atoms. There are two shorter (3.31 Å) and two longer (3.56 Å) Pr–Au bond lengths. Au is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing AuPr12 cuboctahedra.
DOI: 10.17188/1689355
title: Materials Data on Nb4VO12 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: 10.17188/1689356
title: Materials Data on Y3Ga8Ag3 by Materials Project

description: Y3Ag3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent AgY4Ga4Ag4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.27 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 10-coordinate geometry to four Ag and ten Ga atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Y–Ag bond lengths. There are a spread of Y–Ga bond distances ranging from 3.11–3.38 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Ag, and six Ga atoms. Both Ag–Ag bond lengths are 2.85 Å. There are two shorter (2.68 Å) and four longer (2.87 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded to four equivalent Y, four equivalent Ag, and four equivalent Ga atoms to form AgY4Ga4Ag4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent AgY4Ga4Ag4 cuboctahedra. All Ag–Ga bond lengths are 2.81 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Y, one Ag, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.72 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Ag, and three equivalent Ga atoms.
DOI: 10.17188/1689357
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 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.30 Å. In the second 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 2.69–3.03 Å. In the third 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 2.70–2.96 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.15 Å. In the fifth 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 2.69–3.08 Å. In the sixth 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 2.69–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. 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 2.40 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1689358
title: Materials Data on Sr3CaAl8 by Materials Project

description: Sr3CaAl8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are one shorter (3.51 Å) and three longer (3.59 Å) Sr–Sr bond lengths. There are a spread of Sr–Al bond distances ranging from 3.41–3.43 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to one Sr, three equivalent Ca, and twelve Al atoms. All Sr–Ca bond lengths are 3.58 Å. There are a spread of Sr–Al bond distances ranging from 3.36–3.43 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, one Ca, and twelve Al atoms. The Sr–Ca bond length is 3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.41–3.44 Å. Ca is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.36–3.43 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Sr, three equivalent Ca, and six Al atoms to form AlSr3Ca3Al6 cuboctahedra that share corners with eighteen AlSr6Al6 cuboctahedra, edges with six equivalent AlSr3Ca3Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Sr and six Al atoms to form AlSr6Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six equivalent AlSr6Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Sr, two equivalent Ca, and six Al atoms to form AlSr4Ca2Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Sr, one Ca, and six Al atoms to form AlSr5CaAl6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Al–Al bond lengths.