cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199745
title: Materials Data on RbScBP2HO9 by Materials Project

description: RbScBP2HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.39 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of B–O bond distances ranging from 1.46–1.50 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 equivalent ScO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one B3+, and one P5+ atom.
DOI: 10.17188/1199746
title: Materials Data on ErRh by Materials Project

description: ErRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1199747
title: Materials Data on BaAsHO4 by Materials Project

description: Ba(AsO3OH) crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.
DOI: 10.17188/1199748
title: Materials Data on BaLiH3 by Materials Project

description: LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent BaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.01 Å. 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 eight equivalent LiH6 octahedra. All Ba–H bond lengths are 2.84 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.
DOI: 10.17188/1199749
title: Materials Data on Al2P2H9NO11 by Materials Project

description: Al2P2H3O10NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules, four water molecules, and one Al2P2H3O10 framework. In the Al2P2H3O10 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.84–2.22 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.85–2.08 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 four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–55°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. 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 P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1199750
title: Materials Data on Sr7(H6Cl)2 by Materials Project

description: Sr7(H6Cl)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Cl1- atoms. There are a spread of Sr–H bond distances ranging from 2.47–2.60 Å. Both Sr–Cl bond lengths are 3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Cl1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.81 Å. Both Sr–Cl bond lengths are 3.12 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.40 Å) and six longer (2.72 Å) Sr–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to five Sr2+ atoms to form distorted HSr5 square pyramids that share corners with four ClSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with eight HSr4 tetrahedra, an edgeedge with one ClSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with seven HSr4 tetrahedra. In the second H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent ClSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, edges with three ClSr6 pentagonal pyramids, an edgeedge with one HSr5 square pyramid, and edges with four HSr4 tetrahedra. In the third H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with four ClSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, an edgeedge with one ClSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. In the fourth H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent ClSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three ClSr6 pentagonal pyramids, edges with two equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Sr2+ atoms to form distorted ClSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with twelve HSr4 tetrahedra, and faces with two equivalent ClSr6 pentagonal pyramids. In the second Cl1- site, Cl1- is bonded to six equivalent Sr2+ atoms to form distorted ClSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three equivalent HSr5 square pyramids, edges with nine HSr4 tetrahedra, and faces with two equivalent ClSr6 pentagonal pyramids.
DOI: 10.17188/1199751
title: Materials Data on Sr7(H6Br)2 by Materials Project

description: Sr7(H6Br)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Br1- atoms. There are a spread of Sr–H bond distances ranging from 2.48–2.62 Å. Both Sr–Br bond lengths are 3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Br1- atoms. There are a spread of Sr–H bond distances ranging from 2.41–2.85 Å. Both Sr–Br bond lengths are 3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.40 Å) and six longer (2.74 Å) Sr–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to five Sr2+ atoms to form distorted HSr5 square pyramids that share corners with four BrSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with eight HSr4 tetrahedra, an edgeedge with one BrSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with seven HSr4 tetrahedra. In the second H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent BrSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, edges with three BrSr6 pentagonal pyramids, an edgeedge with one HSr5 square pyramid, and edges with four HSr4 tetrahedra. In the third H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with four BrSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, an edgeedge with one BrSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. In the fourth H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent BrSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three BrSr6 pentagonal pyramids, edges with two equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with twelve HSr4 tetrahedra, and faces with two equivalent BrSr6 pentagonal pyramids. In the second Br1- site, Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three equivalent HSr5 square pyramids, edges with nine HSr4 tetrahedra, and faces with two equivalent BrSr6 pentagonal pyramids.
DOI: 10.17188/1199752
title: Materials Data on NdHSO5 by Materials Project

description: NdHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.86 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom.
DOI: 10.17188/1199753
title: Materials Data on HgH12C2(Br2N3)2 by Materials Project

description: HgBr4(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four HgBr4 clusters. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.74 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1199754
title: Materials Data on NdH3(CO2)3 by Materials Project

description: Nd(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.61 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C2+ atom.
DOI: 10.17188/1199755
title: Materials Data on Zn2PH2CO7 by Materials Project

description: Zn2CPH2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.59 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Zn–O bond distances ranging from 2.03–2.41 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 (1.68 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one P5+ atom.
DOI: 10.17188/1199756
title: Materials Data on LaP by Materials Project

description: LaP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing LaP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–P bond lengths are 3.03 Å. P3- is bonded to six equivalent La3+ atoms to form a mixture of corner and edge-sharing PLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199757
title: Materials Data on LiHSeO3 by Materials Project

description: LiHSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1199758
title: Materials Data on HgHOF by Materials Project

description: HgHOF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Hg2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing HgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are two shorter (2.14 Å) and one longer (2.91 Å) Hg–O bond lengths. There are a spread of Hg–F bond distances ranging from 2.55–2.57 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one H1+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one H1+ atom.
DOI: 10.17188/1199759
title: Materials Data on KHF2 by Materials Project

description: KHF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.79 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one H1+ atom.
DOI: 10.17188/1199760
title: Materials Data on Li2H2SO5 by Materials Project

description: Li2H2SO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 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 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with seven LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ 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 trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom.