cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281934
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1281935
title: Materials Data on Hf2FeTc by Materials Project

description: Hf2TcFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Fe atoms. All Hf–Tc bond lengths are 2.78 Å. All Hf–Fe bond lengths are 2.78 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1281936
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281937
title: Materials Data on SiO2 by Materials Project

description: SiO2 is beta Tridymite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281938
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (beta) structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281939
title: Materials Data on SiO2 by Materials Project

description: SiO2 is high (beta) Cristobalite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281941
title: Materials Data on PrCdAu2 by Materials Project

description: PrAu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. All Au–Cd bond lengths are 3.11 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1281942
title: Materials Data on BN by Materials Project

description: BN is Boron Nitride structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
DOI: 10.17188/1281943
title: Materials Data on Fe3O5F (SG:12) 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: 10.17188/1281944
title: Materials Data on TbAl2 by Materials Project

description: TbAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Tb–Al bond lengths are 3.27 Å. Al is bonded to six equivalent Tb and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlTb6Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1281945
title: Materials Data on NaAg3 by Materials Project

description: NaAg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ag atoms to form a mixture of corner, edge, and face-sharing NaAg12 cuboctahedra. There are four shorter (3.00 Å) and eight longer (3.02 Å) Na–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Na atoms to form a mixture of distorted corner and edge-sharing AgNa4 cuboctahedra. In the second Ag site, Ag is bonded in a distorted square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1281946
title: Materials Data on KCeS2 by Materials Project

description: CeKS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.26 Å. Ce3+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ce–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing SK3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281947
title: Materials Data on Nd2O5 by Materials Project

description: Nd2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to four equivalent Nd atoms to form ONd4 tetrahedra that share corners with eight equivalent ONd3O tetrahedra and edges with four ONd4 tetrahedra. In the third O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra.
DOI: 10.17188/1281948
title: Materials Data on CuSeO4 (SG:63) 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: 10.17188/1281949
title: Materials Data on PmHo3 by Materials Project

description: Ho3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. In the second Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. In the third Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. Pm is bonded to twelve Ho atoms to form PmHo12 cuboctahedra that share corners with six equivalent PmHo12 cuboctahedra, corners with twelve HoPm4Ho8 cuboctahedra, edges with eighteen HoPm4Ho8 cuboctahedra, faces with eight equivalent PmHo12 cuboctahedra, and faces with twelve HoPm4Ho8 cuboctahedra.
DOI: 10.17188/1281950
title: Materials Data on Tl3Pb by Materials Project

description: PbTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded in a 2-coordinate geometry to four equivalent Pb atoms. There are two shorter (3.46 Å) and two longer (3.63 Å) Tl–Pb bond lengths. Pb is bonded to twelve equivalent Tl atoms to form a mixture of distorted corner and face-sharing PbTl12 cuboctahedra.
DOI: 10.17188/1281951
title: Materials Data on Ga3Cu by Materials Project

description: CuGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Ga atoms to form CuGa12 cuboctahedra that share corners with twelve equivalent CuGa12 cuboctahedra, edges with twenty-four equivalent GaGa8Cu4 cuboctahedra, faces with six equivalent CuGa12 cuboctahedra, and faces with twelve equivalent GaGa8Cu4 cuboctahedra. All Cu–Ga bond lengths are 2.85 Å. Ga is bonded to four equivalent Cu and eight equivalent Ga atoms to form GaGa8Cu4 cuboctahedra that share corners with twelve equivalent GaGa8Cu4 cuboctahedra, edges with eight equivalent CuGa12 cuboctahedra, edges with sixteen equivalent GaGa8Cu4 cuboctahedra, faces with four equivalent CuGa12 cuboctahedra, and faces with fourteen equivalent GaGa8Cu4 cuboctahedra. All Ga–Ga bond lengths are 2.85 Å.
DOI: 10.17188/1281952
title: Materials Data on NaCaPb2 by Materials Project

description: NaCaPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Na–Pb bond lengths are 3.39 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Ca–Pb bond lengths are 3.39 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms.
DOI: 10.17188/1281953
title: Materials Data on Au3O by Materials Project

description: Au3O crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Au3O ribbons oriented in the (0, 0, 1) direction. Au+0.67+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.40 Å. O2- is bonded to six equivalent Au+0.67+ atoms to form distorted face-sharing OAu6 pentagonal pyramids.
DOI: 10.17188/1281954
title: Materials Data on NdSmIr2 by Materials Project

description: SmNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 3.06 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Nd atoms.
DOI: 10.17188/1281955
title: Materials Data on TbYTl2 by Materials Project

description: TbYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.30 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Y atoms.
DOI: 10.17188/1281957
title: Materials Data on CO by Materials Project

description: CO is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four formaldehyde molecules. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1281958
title: Materials Data on Pt3Rh by Materials Project

description: Pt3Rh is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Pt atoms to form RhPt12 cuboctahedra that share corners with twelve equivalent RhPt12 cuboctahedra, edges with twenty-four equivalent PtPt8Rh4 cuboctahedra, faces with six equivalent RhPt12 cuboctahedra, and faces with twelve equivalent PtPt8Rh4 cuboctahedra. All Rh–Pt bond lengths are 2.79 Å. Pt is bonded to four equivalent Rh and eight equivalent Pt atoms to form PtPt8Rh4 cuboctahedra that share corners with twelve equivalent PtPt8Rh4 cuboctahedra, edges with eight equivalent RhPt12 cuboctahedra, edges with sixteen equivalent PtPt8Rh4 cuboctahedra, faces with four equivalent RhPt12 cuboctahedra, and faces with fourteen equivalent PtPt8Rh4 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å.
DOI: 10.17188/1281959
title: Materials Data on Ba3Te by Materials Project

description: Ba3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a distorted see-saw-like geometry to four equivalent Te atoms. There are two shorter (3.79 Å) and two longer (3.99 Å) Ba–Te bond lengths. Te is bonded to twelve equivalent Ba atoms to form a mixture of face and corner-sharing TeBa12 cuboctahedra.
DOI: 10.17188/1281967
title: Materials Data on Sm2ZnIn by Materials Project

description: Sm2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Sm–Zn bond lengths are 3.26 Å. All Sm–In bond lengths are 3.26 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1281968
title: Materials Data on Be3Ru by Materials Project

description: Be3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.30–2.49 Å. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. In the second Be site, Be is bonded to eight equivalent Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. In the third Be site, Be is bonded to eight equivalent Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. Ru is bonded to twelve Be atoms to form RuBe12 cuboctahedra that share corners with six equivalent RuBe12 cuboctahedra, corners with twelve BeBe8Ru4 cuboctahedra, edges with eighteen BeBe8Ru4 cuboctahedra, faces with eight equivalent RuBe12 cuboctahedra, and faces with twelve BeBe8Ru4 cuboctahedra.
DOI: 10.17188/1281969
title: Materials Data on LiMgPd2 by Materials Project

description: LiMgPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.68 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mg–Pd bond lengths are 2.68 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1281970
title: Materials Data on SmDyIn2 by Materials Project

description: DySmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.29 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sm atoms.
DOI: 10.17188/1281972
title: Materials Data on VO2F by Materials Project

description: FVO2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–42°. There are a spread of V–O bond distances ranging from 1.66–2.10 Å. There are one shorter (2.04 Å) and one longer (2.25 Å) V–F bond lengths. In the second V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of V–O bond distances ranging from 1.66–2.15 Å. There is one shorter (1.93 Å) and one longer (1.96 Å) V–F bond length. In the third V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of V–O bond distances ranging from 1.65–2.14 Å. There is one shorter (1.86 Å) and one longer (1.99 Å) V–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V5+ atoms.
DOI: 10.17188/1281973
title: Materials Data on YAsO4 by Materials Project

description: YAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.43 Å) Y–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one As5+ atom.
DOI: 10.17188/1281974
title: Materials Data on TiCrO4 (SG:119) 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: 10.17188/1281975
title: Materials Data on CdAg2Au by Materials Project

description: AuAg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Cd atoms. All Au–Ag bond lengths are 2.90 Å. All Au–Cd bond lengths are 3.35 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Ag–Cd bond lengths are 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to six equivalent Au and eight equivalent Ag atoms.
DOI: 10.17188/1281976
title: Materials Data on Cr3(NiO6)2 (SG:14) 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: 10.17188/1281977
title: Materials Data on ScGa3 by Materials Project

description: ScGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ga atoms to form ScGa12 cuboctahedra that share corners with twelve equivalent ScGa12 cuboctahedra, edges with twenty-four equivalent GaSc4Ga8 cuboctahedra, faces with six equivalent ScGa12 cuboctahedra, and faces with twelve equivalent GaSc4Ga8 cuboctahedra. All Sc–Ga bond lengths are 2.91 Å. Ga is bonded to four equivalent Sc and eight equivalent Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with twelve equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with sixteen equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with fourteen equivalent GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.91 Å.