cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285088
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1285090
title: Materials Data on HI by Materials Project

description: HI1 is alpha carbon monoxide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydriodic acid molecules. H1+ is bonded in a single-bond geometry to one I1- atom. The H–I bond length is 1.64 Å. I1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1285092
title: Materials Data on Mg2H6Ru by Materials Project

description: Mg2RuH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Mg–H bond lengths are 2.35 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with eight equivalent MgH12 cuboctahedra. All Ru–H bond lengths are 1.68 Å. H1- is bonded to four equivalent Mg2+ and one Ru2+ atom to form a mixture of edge, corner, and face-sharing HMg4Ru square pyramids.
DOI: 10.17188/1285093
title: Materials Data on CdH4CN2Cl2O by Materials Project

description: CdCN2H4OCl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdCN2H4OCl2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.82 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1285094
title: Materials Data on Ba2H6Ru by Materials Project

description: Ba2RuH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Ba–H bond lengths are 2.87 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with eight equivalent BaH12 cuboctahedra. All Ru–H bond lengths are 1.73 Å. H1- is bonded to four equivalent Ba2+ and one Ru2+ atom to form a mixture of face, edge, and corner-sharing HBa4Ru square pyramids.
DOI: 10.17188/1285095
title: Materials Data on Ba2H6Os by Materials Project

description: Ba2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H+0.33- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Ba–H bond lengths are 2.89 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent BaH12 cuboctahedra. All Os–H bond lengths are 1.74 Å. H+0.33- is bonded to four equivalent Ba2+ and one Os2- atom to form a mixture of edge, corner, and face-sharing HBa4Os square pyramids.
DOI: 10.17188/1285096
title: Materials Data on Li3H4Rh by Materials Project

description: Li3RhH4 crystallizes in the orthorhombic Cmcm 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 H atoms. There are a spread of Li–H bond distances ranging from 1.92–2.23 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There are two shorter (2.00 Å) and four longer (2.25 Å) Li–H bond lengths. Rh is bonded in a distorted square co-planar geometry to four H atoms. All Rh–H bond lengths are 1.68 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to four Li and one Rh atom. In the second H site, H is bonded to four Li and one Rh atom to form a mixture of distorted corner and edge-sharing HLi4Rh square pyramids.
DOI: 10.17188/1285097
title: Materials Data on SiPd2 by Materials Project

description: Pd2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten equivalent PdSi4 tetrahedra, corners with six equivalent PdSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are two shorter (2.43 Å) and two longer (2.47 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six equivalent PdSi4 tetrahedra, corners with ten equivalent PdSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are one shorter (2.58 Å) and four longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Pd2+ atoms.
DOI: 10.17188/1285098
title: Materials Data on CuHIO4 by Materials Project

description: Cu(OH)IO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.57 Å) Cu–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent I5+ atoms. There are one shorter (1.89 Å) and one longer (2.73 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one H1+, and one I5+ atom. The O–I bond length is 2.46 Å. I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1285099
title: Materials Data on Ti3Zn3N by Materials Project

description: Ti3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a bent 150 degrees geometry to six Zn and two equivalent N atoms. There are a spread of Ti–Zn bond distances ranging from 2.69–3.05 Å. Both Ti–N bond lengths are 2.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with fourteen ZnTi6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.51 Å. In the second Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with nine ZnTi6Zn6 cuboctahedra, corners with three equivalent NTi6 octahedra, faces with thirteen ZnTi6Zn6 cuboctahedra, and faces with three equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Zn–Zn bond lengths are 2.77 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent ZnTi6Zn6 cuboctahedra, and faces with six equivalent ZnTi6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 34°.
DOI: 10.17188/1285100
title: Materials Data on Ti3Zn3C by Materials Project

description: Ti3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.71 Å) and four longer (3.02 Å) Ti–Zn bond lengths. Both Ti–C bond lengths are 2.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with nine ZnTi6Zn6 cuboctahedra, corners with three equivalent CTi6 octahedra, faces with thirteen ZnTi6Zn6 cuboctahedra, and faces with three equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.52 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with fourteen ZnTi6Zn6 cuboctahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent ZnTi6Zn6 cuboctahedra, and faces with six equivalent ZnTi6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1285101
title: Materials Data on AsH3CNOF9 by Materials Project

description: CNH3OF3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two CNH3OF3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each CNH3OF3 cluster, C4+ is bonded in a tetrahedral geometry to one N1- and three F1- atoms. The C–N bond length is 1.53 Å. There is two shorter (1.33 Å) and one longer (1.34 Å) C–F bond length. N1- is bonded in a distorted tetrahedral geometry to one C4+, two H1+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.41 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1285103
title: Materials Data on HPbIO by Materials Project

description: Pb(OH)I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two PbHO ribbons oriented in the (1, 0, 0) direction. In each PbHO ribbon, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Pb–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one H1+ atom.
DOI: 10.17188/1285104
title: Materials Data on H2O by Materials Project

description: H2O is Tungsten-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight water molecules. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent H1+ atoms.
DOI: 10.17188/1285105
title: Materials Data on SbH2(NF2)3 by Materials Project

description: SbH2(NF2)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sb5+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.59 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two N+0.33- atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two N+0.33- and two equivalent F1- atoms. The N–N bond length is 1.43 Å. Both N–F bond lengths are 2.43 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to two N+0.33- and two equivalent F1- atoms. Both N–F bond lengths are 2.91 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one N+0.33-, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Sb5+ and one N+0.33- atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one Sb5+ and two equivalent H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1285106
title: Materials Data on Na2H4Pt by Materials Project

description: Na2PtH4 is alpha bismuth trifluoride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two platinum tetrahydride molecules and four sodium molecules.
DOI: 10.17188/1285107
title: Materials Data on K3HRhC5N5O by Materials Project

description: K3RhC5N5HO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.36 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3-, one H1+, and one O2- atom. There are a spread of K–N bond distances ranging from 2.87–3.38 Å. The K–H bond length is 2.81 Å. The K–O bond length is 3.18 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.75–3.29 Å. The K–O bond length is 2.92 Å. Rh3+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Rh–N bond length is 2.29 Å. The Rh–H bond length is 1.61 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one Rh3+, and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. H1+ is bonded in a bent 120 degrees geometry to one K1+ and one Rh3+ atom. O2- is bonded in a single-bond geometry to two K1+ and one C2+ atom.
DOI: 10.17188/1285108
title: Materials Data on H2O by Materials Project

description: H2O is beta Tridymite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight water molecules. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two H1+ atoms.
DOI: 10.17188/1285109
title: Materials Data on MgH12SO9 by Materials Project

description: MgH6SO7H2(H2O)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; two water molecules; and one MgH6SO7 sheet oriented in the (0, 1, 0) direction. In the MgH6SO7 sheet, Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.09 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one H1+, and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1285110
title: Materials Data on BH3NF4 by Materials Project

description: BF4NH3 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1285111
title: Materials Data on MgZn2H12(BrO)6 by Materials Project

description: Mg(H2O)6(ZnBr3)2 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two ZnBr3 clusters. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.49 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.