cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715326
title: Materials Data on CeMgCd2 by Materials Project

description: MgCeCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.17 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ce–Cd bond lengths are 3.17 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.
DOI: 10.17188/1715327
title: Materials Data on Mn2OF3 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: 10.17188/1715328
title: Materials Data on Ca5P3O13 by Materials Project

description: Ca5P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.78 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.02 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms.
DOI: 10.17188/1715329
title: Materials Data on LiNiP2O7 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: 10.17188/1715330
title: Materials Data on Mg16Al12Cd by Materials Project

description: Mg16CdAl12 crystallizes in the cubic I-43m 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 seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Cd, and six equivalent Al atoms. The Mg–Cd bond length is 3.10 Å. All Mg–Al bond lengths are 3.10 Å. Cd is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms. All Cd–Al bond lengths are 3.23 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Cd, and three equivalent Al atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1715331
title: Materials Data on La2P3H7O11 by Materials Project

description: La2P3(HO3)3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four hydrogen hydrate molecules and one La2P3(HO3)3 ribbon oriented in the (1, 0, 1) direction. In the La2P3(HO3)3 ribbon, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.64–2.49 Å. In the second La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.74–3.05 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to one H+0.14+ and four O2- atoms. The P–H bond length is 1.04 Å. There are a spread of P–O bond distances ranging from 1.38–2.42 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to one H+0.14+ and four O2- atoms. The P–H bond length is 1.63 Å. There are a spread of P–O bond distances ranging from 1.23–2.51 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.88 Å. There are a spread of P–O bond distances ranging from 1.35–1.92 Å. There are three inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a distorted single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a distorted single-bond geometry to one P5+ atom. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two P5+, and one O2- atom. The O–O bond length is 2.21 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms.
DOI: 10.17188/1715332
title: Materials Data on Ba2MnO4 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: 10.17188/1715333
title: Materials Data on UP2H2CO7 by Materials Project

description: UCP2H2O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.
DOI: 10.17188/1715334
title: Materials Data on RbNaMo3O10 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: 10.17188/1715336
title: Materials Data on LaOs2 by Materials Project

description: LaOs2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of La–Os bond distances ranging from 3.15–3.30 Å. There are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent La3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra. All Os–Os bond lengths are 2.81 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent La3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.63–2.75 Å. In the third Os+1.50- site, Os+1.50- is bonded to six equivalent La3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra.
DOI: 10.17188/1715337
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1715338
title: Materials Data on NbVCN by Materials Project

description: NbVCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent C4- and two equivalent N3- atoms to form NbC4N2 octahedra that share corners with six equivalent NbC4N2 octahedra, edges with four equivalent NbC4N2 octahedra, and edges with eight equivalent VC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.18 Å. Both Nb–N bond lengths are 2.15 Å. V2+ is bonded to two equivalent C4- and four equivalent N3- atoms to form VC2N4 octahedra that share corners with six equivalent VC2N4 octahedra, edges with four equivalent VC2N4 octahedra, and edges with eight equivalent NbC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–C bond lengths are 2.15 Å. All V–N bond lengths are 2.18 Å. C4- is bonded to four equivalent Nb5+ and two equivalent V2+ atoms to form CNb4V2 octahedra that share corners with six equivalent CNb4V2 octahedra, edges with four equivalent CNb4V2 octahedra, and edges with eight equivalent NNb2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Nb5+ and four equivalent V2+ atoms to form NNb2V4 octahedra that share corners with six equivalent NNb2V4 octahedra, edges with four equivalent NNb2V4 octahedra, and edges with eight equivalent CNb4V2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1715339
title: Materials Data on Fe5O8 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: 10.17188/1715340
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two BiMg2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Bi atoms. All Mg–Bi bond lengths are 3.27 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.15 Å. Bi is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1715341
title: Materials Data on ZnS 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: 10.17188/1715342
title: Materials Data on Sc12Ir3Br16 by Materials Project

description: Sc12Ir3Br16 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc12Ir3Br16 ribbon oriented in the (1, 0, 0) direction. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to one Ir and one Br atom. The Sc–Ir bond length is 1.54 Å. The Sc–Br bond length is 1.52 Å. In the second Sc site, Sc is bonded in a distorted bent 150 degrees geometry to three Br atoms. There are a spread of Sc–Br bond distances ranging from 2.20–3.24 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to one Ir and two Br atoms. The Sc–Ir bond length is 1.62 Å. There are one shorter (2.34 Å) and one longer (2.90 Å) Sc–Br bond lengths. In the fourth Sc site, Sc is bonded in a distorted single-bond geometry to one Sc and three Br atoms. The Sc–Sc bond length is 2.52 Å. There are a spread of Sc–Br bond distances ranging from 1.69–3.59 Å. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and four Br atoms. The Sc–Sc bond length is 2.65 Å. There are a spread of Sc–Br bond distances ranging from 2.49–3.45 Å. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to two Sc, two equivalent Ir, and two Br atoms. There are one shorter (2.86 Å) and one longer (2.99 Å) Sc–Ir bond lengths. There are one shorter (2.79 Å) and one longer (2.92 Å) Sc–Br bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms. In the second Ir site, Ir is bonded in a distorted single-bond geometry to three Sc and one Br atom. The Ir–Br bond length is 2.53 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one Sc atom. In the second Br site, Br is bonded in a distorted single-bond geometry to two Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to two Sc and one Ir atom. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two Sc and two Br atoms. There are one shorter (2.78 Å) and one longer (3.13 Å) Br–Br bond lengths. In the fifth Br site, Br is bonded in a single-bond geometry to two Sc atoms. In the sixth Br site, Br is bonded in a 1-coordinate geometry to three Sc and one Br atom. In the seventh Br site, Br is bonded in a distorted single-bond geometry to one Sc atom. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Sc and one Br atom.
DOI: 10.17188/1715343
title: Materials Data on NbBOs by Materials Project

description: NbOsB crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 11-coordinate geometry to six Os2- and five B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.77–2.88 Å. There are a spread of Nb–B bond distances ranging from 2.35–2.71 Å. In the second Nb5+ site, Nb5+ is bonded in a 10-coordinate geometry to four Os2- and six B3- atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Nb–Os bond lengths. There are a spread of Nb–B bond distances ranging from 2.34–2.40 Å. In the third Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to eight Os2- and four B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.80–2.92 Å. There are a spread of Nb–B bond distances ranging from 2.44–2.77 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.23 Å) and one longer (2.46 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 9-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.26 Å) and one longer (2.45 Å) Os–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, one Os2-, and two B3- atoms. There is one shorter (1.89 Å) and one longer (1.95 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three Nb5+ and six Os2- atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, two Os2-, and one B3- atom.
DOI: 10.17188/1715344
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1715345
title: Materials Data on NdGaPd2 by Materials Project

description: NdPd2Ga crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Ga atoms. There are a spread of Nd–Pd bond distances ranging from 3.09–3.71 Å. There are a spread of Nd–Ga bond distances ranging from 3.11–3.16 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Nd, four equivalent Pd, and three equivalent Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.19 Å. There are a spread of Pd–Ga bond distances ranging from 2.57–2.69 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Pd atoms.
DOI: 10.17188/1715348
title: Materials Data on MgV4O9 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: 10.17188/1715349
title: Materials Data on FeP3(HO)6 by Materials Project

description: FeP3(HO)6 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three FeP3(HO)6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Fe–O bond lengths are 2.03 Å. P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P+2.33+ atom.
DOI: 10.17188/1715350
title: Materials Data on K2Be3Ni2F12 by Materials Project

description: K2Be3Ni2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.88–3.20 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of Be–F bond distances ranging from 1.54–1.56 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Ni–F bond lengths are 2.02 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Ni–F bond lengths are 2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+, one Be2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and one Ni2+ atom.
DOI: 10.17188/1715351
title: Materials Data on Cs2NaScBr6 by Materials Project

description: Cs2NaScBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent ScBr6 octahedra. All Cs–Br bond lengths are 3.99 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.97 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sc3+ atom.