cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713907
title: Materials Data on Na6Zr2Si4O17 by Materials Project

description: Na6Zr2Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six SiO5 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six equivalent SiO5 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.04 Å) and four longer (2.21 Å) Zr–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form distorted SiO5 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZrO6 octahedra, and a cornercorner with one SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Si–O bond distances ranging from 1.64–2.26 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom.
DOI: 10.17188/1713908
title: Materials Data on H9W3Cl6O7 by Materials Project

description: W3H5O5Cl6(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of eight water molecules and two W3H5O5Cl6 ribbons oriented in the (0, 1, 0) direction. In each W3H5O5Cl6 ribbon, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.97 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.38–2.54 Å. In the second W+3.67+ site, W+3.67+ is bonded to two equivalent O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. Both W–O bond lengths are 1.98 Å. There are one shorter (2.38 Å) and two longer (2.53 Å) W–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two W+3.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent W+3.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms.
DOI: 10.17188/1713911
title: Materials Data on LaCeF6 by Materials Project

description: CeLaF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ce–F bond distances ranging from 2.40–2.80 Å. La3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of La–F bond distances ranging from 2.40–2.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one La3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ce3+ and three equivalent La3+ atoms.
DOI: 10.17188/1713912
title: Materials Data on PbS by Materials Project

description: PbS is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.93 Å) and three longer (3.09 Å) Pb–S bond lengths. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1713913
title: Materials Data on GaCu3HgSe4 by Materials Project

description: Cu3HgGaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.53 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.69 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Hg2+, and one Ga3+ atom.
DOI: 10.17188/1713914
title: Materials Data on Sm(AsO)2 by Materials Project

description: Sm(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sm(AsO)2 clusters. Sm2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sm–O bond lengths are 2.23 Å. As1+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.77 Å. O2- is bonded in a water-like geometry to one Sm2+ and one As1+ atom.
DOI: 10.17188/1713915
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 four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. In the third Mg2+ site, Mg2+ is bonded to five Si+1.33- atoms to form corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–2.94 Å. In the fourth 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 2.81–3.10 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and two longer (2.46 Å) Si–Si bond lengths. 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. There are one shorter (2.42 Å) and two longer (2.46 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to one Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.55 Å. In the fifth 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 2.44 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1713917
title: Materials Data on CdC12(S2N3)2 by Materials Project

description: (C)4Cd(SCN)4(C2N)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two aziridine molecules; four methane molecules; and one Cd(SCN)4 ribbon oriented in the (1, 0, 0) direction. In the Cd(SCN)4 ribbon, Cd2+ is bonded in a distorted octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.25 Å) and two longer (2.85 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.46 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.61 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.27 Å. The C–S bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C2+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1713918
title: Materials Data on Sr(IO)2 by Materials Project

description: Sr(OI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.71 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to four O and five I atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.83 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.70 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to four O and five I atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.85 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. There are eight inequivalent I sites. In the first I site, I is bonded in a distorted water-like geometry to two Sr and one I atom. The I–I bond length is 3.31 Å. In the second I site, I is bonded in a 2-coordinate geometry to three Sr and one I atom. The I–I bond length is 3.27 Å. In the third I site, I is bonded in a distorted water-like geometry to two Sr and one I atom. The I–I bond length is 3.28 Å. In the fourth I site, I is bonded in a 2-coordinate geometry to three Sr and one I atom. The I–I bond length is 3.30 Å. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to two Sr and two I atoms. The I–I bond length is 2.88 Å. In the sixth I site, I is bonded in a 4-coordinate geometry to two Sr and two I atoms. The I–I bond length is 2.88 Å. In the seventh I site, I is bonded in a distorted rectangular see-saw-like geometry to two Sr and two I atoms. In the eighth I site, I is bonded in a 4-coordinate geometry to two Sr and two I atoms.
DOI: 10.17188/1713920
title: Materials Data on H3NCl by Materials Project

description: (NH3)2H2NH4ClNH3Cl2NH3ClN2H3ClNHCl(HCl)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one chloramine molecule, one chloramine hydrochloride molecule, one conclyte-a molecule, two hydrochloric acid molecules, one hydrogen molecule, one salmiak molecule, and one N2H3Cl cluster. In the N2H3Cl cluster, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to two H1+ and one Cl1- atom. Both N–H bond lengths are 1.04 Å. The N–Cl bond length is 1.87 Å. In the second N2- site, N2- is bonded in a single-bond geometry to one H1+ and one Cl1- atom. The N–H bond length is 1.04 Å. The N–Cl bond length is 1.60 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. Cl1- is bonded in a water-like geometry to two N2- atoms.
DOI: 10.17188/1713921
title: Materials Data on Cd2BO4 by Materials Project

description: Cd2BO4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight equivalent CdO6 octahedra, corners with two equivalent OCd3O tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Cd–O bond distances ranging from 2.33–2.45 Å. In the second Cd site, Cd is bonded to six equivalent O atoms to form distorted edge-sharing CdO6 octahedra. All Cd–O bond lengths are 2.34 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the second O site, O is bonded to three equivalent Cd and one O atom to form OCd3O tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 75°. The O–O bond length is 1.52 Å.
DOI: 10.17188/1713924
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Ti atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 2.96–3.14 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with five equivalent TiMg6Ti6 cuboctahedra, corners with thirteen MgMg5Ti7 cuboctahedra, edges with six MgMg7Ti5 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.99–3.28 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with eighteen TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.16 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg5Ti7 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.86–3.01 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are two shorter (2.93 Å) and one longer (3.24 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to nine Mg and three Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with seven TiMg6Ti6 cuboctahedra, and faces with thirteen MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.
DOI: 10.17188/1713925
title: Materials Data on LiCo3(P3O10)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: 10.17188/1713926
title: Materials Data on CaNiO3 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: 10.17188/1713927
title: Materials Data on MgSn by Materials Project

description: MgSn is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Sn atoms. All Mg–Sn bond lengths are 3.14 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1713928
title: Materials Data on La2Mn2Se2O3 by Materials Project

description: (LaO)2Mn2Se2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.40 Å. All La–O bond lengths are 2.41 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.84 Å. Both Mn–O bond lengths are 2.10 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms.
DOI: 10.17188/1713929
title: Materials Data on Li4TiFe5O12 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: 10.17188/1713930
title: Materials Data on Li4Mn3Ni3(PO4)6 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: 10.17188/1713931
title: Materials Data on Rb2NaGaBr6 by Materials Project

description: Rb2NaGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Rb–Br bond lengths are 3.90 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.93 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ga3+ atom.