cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740415
title: Materials Data on MgCu2O3 by Materials Project

description: MgCu2O3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.11 Å) Mg–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form corner-sharing OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740416
title: Materials Data on Fe4C by Materials Project

description: Fe4C crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two Fe4C ribbons oriented in the (0, 0, 1) direction. Fe is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.07 Å. C is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1740417
title: Materials Data on Sm4(SiS4)3 by Materials Project

description: Sm4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.03 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SSm3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom.
DOI: 10.17188/1740418
title: Materials Data on LuSbO4 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: 10.17188/1740419
title: Materials Data on TaP2O7 by Materials Project

description: TaP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ta–O bond lengths are 2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1740420
title: Materials Data on Tb3Ga9Pt2 by Materials Project

description: Tb3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share edges with two equivalent GaTb4Ga4Pt4 cuboctahedra and faces with two equivalent TbGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.22 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Tb–Pt bond lengths are 3.07 Å. There are a spread of Tb–Ga bond distances ranging from 3.08–3.41 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.83 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tb, four equivalent Pt, and four equivalent Ga atoms to form GaTb4Ga4Pt4 cuboctahedra that share edges with two equivalent TbGa12 cuboctahedra and faces with two equivalent GaTb4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.70 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, two equivalent Pt, and four Ga atoms.
DOI: 10.17188/1740421
title: Materials Data on Na3U6AlF30 by Materials Project

description: Na3U6AlF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent AlF6 octahedra. There are six shorter (2.63 Å) and six longer (2.65 Å) Na–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.46 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Al–F bond lengths are 1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one U4+, and one Al3+ atom.
DOI: 10.17188/1740422
title: Materials Data on Ti5Sn3Au by Materials Project

description: Ti5AuSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Au and five equivalent Sn atoms. Both Ti–Au bond lengths are 2.74 Å. There are a spread of Ti–Sn bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.83 Å. All Ti–Sn bond lengths are 2.95 Å. Au is bonded to six equivalent Ti atoms to form distorted face-sharing AuTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1740423
title: Materials Data on Fe2P5O16 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: 10.17188/1740425
title: Materials Data on U2PS by Materials Project

description: U2PS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent P and four equivalent S atoms to form a mixture of edge and corner-sharing UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.76 Å. In the second U site, U is bonded to four equivalent P and two equivalent S atoms to form UP4S2 octahedra that share corners with six equivalent UP4S2 octahedra and edges with twelve UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. Both U–S bond lengths are 2.75 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with six equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share corners with six equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740426
title: Materials Data on FeNi3(PO4)4 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: 10.17188/1740427
title: Materials Data on Nd2Mo6PtO38 by Materials Project

description: Nd2Mo6PtO38 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 2.35–2.59 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.14 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. Pt is bonded in an octahedral geometry to six O atoms. There are four shorter (2.02 Å) and two longer (2.19 Å) Pt–O bond lengths. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Nd and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.34 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Nd atom. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1740428
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: 10.17188/1740429
title: Materials Data on GaFeGe by Materials Project

description: FeGaGe crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to two equivalent Fe, four equivalent Ga, and four equivalent Ge atoms. Both Fe–Fe bond lengths are 2.52 Å. There are two shorter (2.58 Å) and two longer (2.63 Å) Fe–Ga bond lengths. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Ge bond lengths. Ga is bonded in a 9-coordinate geometry to four equivalent Fe, three equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.73 Å) and two longer (2.82 Å) Ga–Ga bond lengths. Both Ga–Ge bond lengths are 3.02 Å. Ge is bonded in a 4-coordinate geometry to four equivalent Fe and two equivalent Ga atoms.
DOI: 10.17188/1740430
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.90 Å. In the second Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.60 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.55 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1740432
title: Materials Data on Li2Fe2P2O9F by Materials Project

description: Li2Fe2P2O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. The Li–F bond length is 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with two equivalent FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Fe–O bond distances ranging from 1.84–2.04 Å. The Fe–F bond length is 2.02 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with two equivalent FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Fe atoms. F is bonded in a distorted trigonal planar geometry to one Li and two Fe atoms.
DOI: 10.17188/1740433
title: Materials Data on Li3Eu by Materials Project

description: Li3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Eu atoms to form a mixture of corner, edge, and face-sharing LiLi4Eu4 tetrahedra. All Li–Li bond lengths are 3.35 Å. All Li–Eu bond lengths are 3.35 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to eight equivalent Li and six equivalent Eu atoms. All Li–Eu bond lengths are 3.87 Å. Eu is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1740434
title: Materials Data on Zr(ClO4)4 by Materials Project

description: Zr(O4Cl)4 is alpha oxygen structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded to eight O atoms to form distorted ZrO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the tenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid.
DOI: 10.17188/1740436
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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.96 Å. In the third 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 2.77–3.05 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.21 Å. In the fifth 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 2.75–3.13 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 2.74–3.00 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.66 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.52 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 2.35 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1740437
title: Materials Data on Cs2GaAgBr6 by Materials Project

description: Cs2AgGaBr6 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 AgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.89 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.89 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.61 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one Ga3+ atom.