cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284917
title: Materials Data on NiH16C4S4(N4Cl)2 by Materials Project

description: NiC4H16S4(N4Cl)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of two NiC4H16S4(N4Cl)2 clusters. Ni2+ is bonded in an octahedral geometry to four equivalent S2- and two Cl1- atoms. All Ni–S bond lengths are 2.45 Å. There are one shorter (2.41 Å) and one longer (2.54 Å) Ni–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. 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 trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. 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. S2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1284918
title: Materials Data on PH4SNO2 by Materials Project

description: (NH4)2P3NH4S3O6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four P3NH4S3O6 clusters. In each P3NH4S3O6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There is one shorter (1.51 Å) and two longer (1.63 Å) P–O bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1284919
title: Materials Data on LiAg2P3(HO5)2 by Materials Project

description: LiAg2P3(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra and an edgeedge with one AgO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with five PO4 tetrahedra, an edgeedge with one AgO6 pentagonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.51–2.85 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 pentagonal pyramids, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 pentagonal pyramids, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 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 0.99 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ag1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom.
DOI: 10.17188/1284920
title: Materials Data on Cr3(PO4)4 by Materials Project

description: Cr3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cr3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1284921
title: Materials Data on P3H11N4O9 by Materials Project

description: NH3NH2P3N2H6O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonia molecules; two ammonia molecules; and one P3N2H6O9 sheet oriented in the (1, 0, 0) direction. In the P3N2H6O9 sheet, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.08 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.06–1.08 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one O2- atom. The H–O bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one O2- atom. The H–O bond length is 1.59 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to 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 bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1284922
title: Materials Data on NaZn(HO)3 by Materials Project

description: NaZn(OH)3 crystallizes in the tetragonal P4_2bc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are three 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Zn2+, and one H1+ atom.
DOI: 10.17188/1284923
title: Materials Data on LiAl(H2N)4 by Materials Project

description: LiAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one LiAl(NH)4 sheet oriented in the (1, 0, 0) direction. In the LiAl(NH)4 sheet, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.12 Å. Al3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Al–N bond distances ranging from 1.86–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. In the fourth N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. 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.
DOI: 10.17188/1284927
title: Materials Data on Ag3P6H12N3O19 by Materials Project

description: (Ag(PO3)2)6(NH4)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen ammonium molecules, six water molecules, and one Ag(PO3)2 framework. In the Ag(PO3)2 framework, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.37–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one P5+ atom.
DOI: 10.17188/1284928
title: Materials Data on AlH18(BrO6)3 by Materials Project

description: (H2)2(AlH8O7Br)2(HO2)4(H2O)4H2O2(HO2Br)2(O2)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two hydrogen molecules, two hydrogen peroxide molecules, two hydroxyperoxide molecules, two hypobromous acid;hydrate molecules, four water molecules, two water molecules, and two AlH8O7Br clusters. In each AlH8O7Br cluster, Al3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.99 Å. There are eight 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.41 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Br5+ atom. The O–Br bond length is 2.07 Å. Br5+ is bonded in a distorted linear geometry to two O2- atoms.
DOI: 10.17188/1284931
title: Materials Data on MgH10CO8 by Materials Project

description: MgCH10O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 0.99 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one C4+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1284932
title: Materials Data on LiH2BrO5 by Materials Project

description: LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.08 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.29 Å. In the fourth O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.67 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded in a 4-coordinate geometry to four O atoms.