cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262916
title: Materials Data on TiSiNi by Materials Project

description: TiNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.58–2.64 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.36 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1262917
title: Materials Data on Si3Ru4 by Materials Project

description: Ru4Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.79 Å. In the second Ru3+ site, Ru3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.52–2.66 Å. In the third Ru3+ site, Ru3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.46–3.01 Å. In the fourth Ru3+ site, Ru3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.41–2.85 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ru3+ atoms. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to eight Ru3+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Ru3+ atoms.
DOI: 10.17188/1262919
title: Materials Data on Cu5Si2S7 by Materials Project

description: Cu5Si2S7 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the fifth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.23 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu+1.20+ and two Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the fourth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the fifth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the sixth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the seventh S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.
DOI: 10.17188/1262920
title: Materials Data on CrO3 by Materials Project

description: CrO3 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of two CrO3 ribbons oriented in the (0, 0, 1) direction. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.77 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1262921
title: Materials Data on SiNi2P by Materials Project

description: Ni2SiP crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a 6-coordinate geometry to four equivalent Si4- and two equivalent P1- atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.40 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a 6-coordinate geometry to two equivalent Si4- and four equivalent P1- atoms. There are one shorter (2.30 Å) and one longer (2.32 Å) Ni–Si bond lengths. There are a spread of Ni–P bond distances ranging from 2.24–2.91 Å. Si4- is bonded in a 8-coordinate geometry to six Ni+2.50+, one Si4-, and one P1- atom. The Si–Si bond length is 2.60 Å. The Si–P bond length is 2.59 Å. P1- is bonded in a 7-coordinate geometry to six Ni+2.50+ and one Si4- atom.
DOI: 10.17188/1262922
title: Materials Data on Ta4Te16Pd3 by Materials Project

description: Ta4Pd3Te16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta4Pd3Te16 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.62- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te+1.62- atoms to form distorted TaTe6 octahedra that share edges with two equivalent PdTe6 octahedra and edges with four equivalent TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.95 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form edge-sharing PdTe6 octahedra. There are four shorter (2.70 Å) and two longer (2.83 Å) Pd–Te bond lengths. In the second Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form distorted PdTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with two equivalent PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.74–2.98 Å. There are eight inequivalent Te+1.62- sites. In the first Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Te+1.62- site, Te+1.62- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pd2+ atoms. In the fifth Te+1.62- site, Te+1.62- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the sixth Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the seventh Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the eighth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1262923
title: Materials Data on Li13In3 by Materials Project

description: Li13In3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Li–Li bond lengths are 2.73 Å. All Li–In bond lengths are 2.87 Å. In the second Li site, Li is bonded in a distorted linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.87 Å. In the third Li site, Li is bonded in a 1-coordinate geometry to seven Li and four In atoms. There are three shorter (2.86 Å) and three longer (2.90 Å) Li–Li bond lengths. There are one shorter (3.01 Å) and three longer (3.24 Å) Li–In bond lengths. In the fourth Li site, Li is bonded in a distorted water-like geometry to four equivalent Li and three In atoms. There are two shorter (2.90 Å) and one longer (3.28 Å) Li–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to fourteen Li atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1262924
title: Materials Data on InPd3 by Materials Project

description: Pd3In is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–In bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–In bond lengths are 2.85 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with twelve equivalent InPd12 cuboctahedra, edges with twenty-four PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra.
DOI: 10.17188/1262925
title: Materials Data on In3Pd2 by Materials Project

description: Pd2In3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to five equivalent Pd atoms.
DOI: 10.17188/1262926
title: Materials Data on InPt by Materials Project

description: PtIn crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six In2+ atoms to form distorted edge-sharing PtIn6 octahedra. There are four shorter (2.82 Å) and two longer (2.83 Å) Pt–In bond lengths. In the second Pt2- site, Pt2- is bonded in a 11-coordinate geometry to seven In2+ atoms. There are a spread of Pt–In bond distances ranging from 2.70–3.24 Å. In the third Pt2- site, Pt2- is bonded in a 7-coordinate geometry to seven In2+ atoms. There are a spread of Pt–In bond distances ranging from 2.81–2.99 Å. There are three inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the second In2+ site, In2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the third In2+ site, In2+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.
DOI: 10.17188/1262927
title: Materials Data on In2Pt3 by Materials Project

description: Pt3In2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to six Pt2- and five In3+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.98 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to six equivalent Pt2- and five In3+ atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third In3+ site, In3+ is bonded in a distorted q6 geometry to nine Pt2- atoms.
DOI: 10.17188/1262928
title: Materials Data on YInPt2 by Materials Project

description: YPt2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. There are six shorter (3.01 Å) and two longer (3.11 Å) Y–Pt bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and three equivalent In1+ atoms. All Pt–In bond lengths are 2.78 Å. In1+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1262956
title: Materials Data on CeHSO5 by Materials Project

description: CeHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.84 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 distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.
DOI: 10.17188/1262957
title: Materials Data on Ag3RuO4 by Materials Project

description: RuAg3O4 is Orthorhombic Perovskite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ru5+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.16 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.35 Å) and two longer (2.49 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ru5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ru5+ and four Ag1+ atoms.
DOI: 10.17188/1262958
title: Materials Data on Zr(MoO4)2 by Materials Project

description: ZrMo2O8 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.10 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.
DOI: 10.17188/1262959
title: Materials Data on HCN by Materials Project

description: C(CN)2CN2H4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen cyanide molecules, four methane molecules, and four methanediamine molecules.
DOI: 10.17188/1262960
title: Materials Data on MnVCuO4 by Materials Project

description: VMnCuO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent CuO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.74 Å) and two longer (1.80 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent CuO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are two shorter (2.20 Å) and four longer (2.21 Å) Mn–O bond lengths. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–74°. There are two shorter (1.93 Å) and two longer (2.27 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one V5+, two equivalent Mn2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OMn2VCu tetrahedra.
DOI: 10.17188/1262961
title: Materials Data on CsLaZnTe3 by Materials Project

description: CsLaZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.94 Å) and two longer (4.39 Å) Cs–Te bond lengths. La3+ is bonded to six Te2- atoms to form LaTe6 octahedra that share corners with two equivalent LaTe6 octahedra, edges with two equivalent LaTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (3.22 Å) and four longer (3.23 Å) La–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent LaTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.84 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent La3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent La3+, and one Zn2+ atom.
DOI: 10.17188/1262962
title: Materials Data on CsDyZnTe3 by Materials Project

description: CsDyZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.24 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with two equivalent DyTe6 octahedra, edges with two equivalent DyTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.10 Å) and two longer (3.11 Å) Dy–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent DyTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Dy3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1262963
title: Materials Data on KCeH2S2O9 by Materials Project

description: KCeH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.83–3.25 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.72 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 K1+ and 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 (1.48 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 two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ce3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom.