cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285507
title: Materials Data on CsLiH4S2(NO3)2 by Materials Project

description: CsLiH4S2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.57 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom.
DOI: 10.17188/1285508
title: Materials Data on KLiH4S2(NO3)2 by Materials Project

description: KLiH4S2(NO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.37 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S2- atom.
DOI: 10.17188/1285509
title: Materials Data on Ca3Be2Si3(HO6)2 by Materials Project

description: Ca3Be2Si3(HO6)2 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.52 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.68 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded to two Ca2+, one Be2+, and one Si4+ atom to form distorted corner-sharing OCa2BeSi trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Be2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom.
DOI: 10.17188/1285510
title: Materials Data on ZnPH7C2N4O5 by Materials Project

description: ZnPO4C2N4H7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ureidodiaminomethylium molecules and one ZnPO4 sheet oriented in the (0, 0, 1) direction. In the ZnPO4 sheet, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1285511
title: Materials Data on B3H12CN4O by Materials Project

description: (BH)6CN4H7CN3H5H2NH2OH2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules, twelve boranediylradical molecules, two guanidinium molecules, two hydrogen molecules, two hydroxylamine molecules, and two water molecules.
DOI: 10.17188/1285512
title: Materials Data on CsAg(BH)10 by Materials Project

description: CsAg(BH)10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to thirteen H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.22–3.41 Å. Ag1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Ag–H bond distances ranging from 2.14–2.40 Å. There are seven inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the sixth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+, two equivalent Ag1+, and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom.
DOI: 10.17188/1285513
title: Materials Data on AlH15N5Cl3 by Materials Project

description: AlN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four AlN5H15Cl clusters. In each AlN5H15Cl cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.06 Å. The Al–Cl bond length is 2.31 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are nine 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1285514
title: Materials Data on Li2B12H26O7 by Materials Project

description: Li2(H2O)7(BH)12 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and four Li2(H2O)7 clusters. In each Li2(H2O)7 cluster, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.92+ site, H+0.92+ 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 tetrahedral geometry to two equivalent Li1+ and two equivalent H+0.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H+0.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H+0.92+ atoms.
DOI: 10.17188/1285515
title: Materials Data on CaB12(H3O2)4 by Materials Project

description: CaB5H5O4(BH)7(O2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty-eight boranediylradical molecules, eight oxygen molecules, and four CaB5H5O4 clusters. In each CaB5H5O4 cluster, Ca2+ is bonded in a 6-coordinate geometry to four H+0.67+ and two O2- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.62 Å. There are one shorter (2.32 Å) and one longer (2.54 Å) Ca–O bond lengths. There are five inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.48 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.22 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.21 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.21 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.21 Å. There are five inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B+0.50+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.67+ site, H+0.67+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B+0.50+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Ca2+ and one B+0.50+ atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted water-like geometry to one Ca2+ and one B+0.50+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B+0.50+, and one H+0.67+ atom.
DOI: 10.17188/1285516
title: Materials Data on NaH6RuN(ClO)4 by Materials Project

description: (NaRuNH2O4Cl3)2(H2)3(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six hydrogen molecules, and four NaRuNH2O4Cl3 clusters. In each NaRuNH2O4Cl3 cluster, Na1+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.26 Å) and one longer (3.07 Å) Na–O bond lengths. There are one shorter (2.68 Å) and one longer (2.82 Å) Na–Cl bond lengths. Ru2+ is bonded in a distorted T-shaped geometry to one H1+ and two Cl1- atoms. The Ru–H bond length is 1.56 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Ru–Cl bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.
DOI: 10.17188/1285518
title: Materials Data on U2CuP2(H4O5)4 by Materials Project

description: UPO6UCuP(H8O7)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one UCuP(H8O7)2 sheet oriented in the (0, 0, 1) direction and one UPO6 sheet oriented in the (0, 0, 1) direction. In the UCuP(H8O7)2 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.99 Å) and one longer (2.36 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. There are four 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.
DOI: 10.17188/1285519
title: Materials Data on AlH12(NO5)3 by Materials Project

description: AlH12(NO5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–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 (1.68 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom.
DOI: 10.17188/1285521
title: Materials Data on CsTiH24(SO10)2 by Materials Project

description: CsTiH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.31 Å) and six longer (3.51 Å) Cs–O bond lengths. Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.04 Å. There are four 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 linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom.