cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199662
title: Materials Data on RbH3(CO2)2 by Materials Project

description: RbH3(CO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.30 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one C2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C2+ atom.
DOI: 10.17188/1199663
title: Materials Data on CaH4SO6 by Materials Project

description: CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.62 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 0.98 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1199664
title: Materials Data on Tl(BH)6 by Materials Project

description: Tl(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight thallium molecules.
DOI: 10.17188/1199665
title: Materials Data on LiBH by Materials Project

description: LiBH crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiBH sheets oriented in the (0, 1, 0) direction. Li is bonded in a 3-coordinate geometry to three equivalent H atoms. There are two shorter (1.94 Å) and one longer (2.07 Å) Li–H bond lengths. B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.28 Å. H is bonded to three equivalent Li and one B atom to form corner-sharing HLi3B trigonal pyramids.
DOI: 10.17188/1199666
title: Materials Data on K3AlH6 by Materials Project

description: K3AlH6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight H1- atoms to form distorted KH8 hexagonal bipyramids that share corners with four equivalent KH8 hexagonal bipyramids, edges with six equivalent KH8 hexagonal bipyramids, and edges with four equivalent AlH6 octahedra. There are four shorter (2.60 Å) and four longer (2.95 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.69 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share edges with eight equivalent KH8 hexagonal bipyramids. There is four shorter (1.73 Å) and two longer (1.93 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Al3+ atom. In the second H1- site, H1- is bonded to five K1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing HK5Al octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1199667
title: Materials Data on TmTe by Materials Project

description: TmTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Te bond lengths are 3.04 Å. Te is bonded to six equivalent Tm atoms to form a mixture of edge and corner-sharing TeTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199668
title: Materials Data on PrNi5 by Materials Project

description: PrNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Pr and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.
DOI: 10.17188/1199669
title: Materials Data on RbH2OF by Materials Project

description: RbH2OF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to six equivalent H1+, three equivalent O2-, and four equivalent F1- atoms. There are a spread of Rb–H bond distances ranging from 2.93–3.08 Å. There are one shorter (2.91 Å) and two longer (3.30 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.90–2.95 Å. H1+ is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to three equivalent Rb1+ and two equivalent H1+ atoms. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ atoms.
DOI: 10.17188/1199671
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.25 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Li–N bond lengths. Both Li–H bond lengths are 2.24 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two 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 Li1+ and one N3- atom.
DOI: 10.17188/1199672
title: Materials Data on LiH by Materials Project

description: LiH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing LiH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.00 Å. H1- is bonded to six equivalent Li1+ atoms to form a mixture of edge and corner-sharing HLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199673
title: Materials Data on NaAlH4 by Materials Project

description: NaAlH4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H1- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Na–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Al–H bond lengths are 1.64 Å. H1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom.
DOI: 10.17188/1199674
title: Materials Data on YH3 by Materials Project

description: YH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.14–2.50 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing HY4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1199675
title: Materials Data on ReH12C4O5F by Materials Project

description: ReC4H12O5F is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReC4H12O5F clusters. Re7+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Re–O bond distances ranging from 1.73–2.37 Å. The Re–F bond length is 1.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two C2- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two C2- atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. F1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1199676
title: Materials Data on Mg(AlH4)2 by Materials Project

description: Mg(AlH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(AlH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Mg–H bond lengths are 1.90 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.60 Å) and three longer (1.63 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a linear geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1199677
title: Materials Data on Ga2Te5 by Materials Project

description: Ga2Te5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ga2+ is bonded to four equivalent Te+0.80- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. There are two inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a square co-planar geometry to four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.05 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent Ga2+ and one Te+0.80- atom.
DOI: 10.17188/1199679
title: Materials Data on MgH2 by Materials Project

description: MgH2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mg–H bond distances ranging from 1.91–2.01 Å. H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1199680
title: Materials Data on MgH2 by Materials Project

description: MgH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.97–2.16 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1199681
title: Materials Data on CaH2 by Materials Project

description: CaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ca2+ atoms to form HCa4 tetrahedra that share corners with eight equivalent HCa5 square pyramids, corners with eight equivalent HCa4 tetrahedra, edges with six equivalent HCa5 square pyramids, and edges with two equivalent HCa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 square pyramids that share corners with eight equivalent HCa5 square pyramids, corners with eight equivalent HCa4 tetrahedra, edges with six equivalent HCa5 square pyramids, and edges with six equivalent HCa4 tetrahedra.
DOI: 10.17188/1199682
title: Materials Data on SrH2 by Materials Project

description: SrH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.82 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Sr2+ atoms to form HSr4 tetrahedra that share corners with eight equivalent HSr5 square pyramids, corners with eight equivalent HSr4 tetrahedra, edges with six equivalent HSr5 square pyramids, and edges with two equivalent HSr4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Sr2+ atoms to form distorted HSr5 square pyramids that share corners with eight equivalent HSr5 square pyramids, corners with eight equivalent HSr4 tetrahedra, edges with six equivalent HSr5 square pyramids, and edges with six equivalent HSr4 tetrahedra.
DOI: 10.17188/1199683
title: Materials Data on BaH2 by Materials Project

description: BaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.61–3.02 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ba2+ atoms to form HBa4 tetrahedra that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with two equivalent HBa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ba2+ atoms to form distorted HBa5 square pyramids that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with six equivalent HBa4 tetrahedra.
DOI: 10.17188/1199684
title: Materials Data on Ca2MgP2(H2O5)2 by Materials Project

description: Ca2MgP2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.73 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two 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 (1.00 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one P5+, and two H1+ atoms.
DOI: 10.17188/1199685
title: Materials Data on BeAlH5 by Materials Project

description: BeAlH5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent AlH6 octahedra and corners with two equivalent BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Be–H bond distances ranging from 1.43–1.45 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with four equivalent AlH6 octahedra and corners with two equivalent BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Al–H bond distances ranging from 1.70–1.74 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1199686
title: Materials Data on BeAlH5 by Materials Project

description: BeAlH5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with four equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. All Be–H bond lengths are 1.43 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with four equivalent BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–H bond distances ranging from 1.71–1.73 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Be2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom.
DOI: 10.17188/1199687
title: Materials Data on HCl by Materials Project

description: HCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four hydrogen molecules.
DOI: 10.17188/1199688
title: Materials Data on K2CaH2S2O9 by Materials Project

description: K2CaH2S2O9 crystallizes in the monoclinic P2_1/m 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 2.73–3.12 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.80 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Ca2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Ca2+, and one S6+ atom.