cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663574
title: Materials Data on NdBPt4 by Materials Project

description: NdPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Nd–Pt bond lengths are 3.17 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Nd–Pt bond lengths are 3.15 Å. All Nd–B bond lengths are 3.17 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Nd3+ and nine Pt atoms. There are six shorter (2.82 Å) and three longer (3.17 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in an L-shaped geometry to two equivalent Nd3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.22 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Nd3+ and six equivalent Pt atoms.
DOI: 10.17188/1663575
title: Materials Data on BaNb3O6 by Materials Project

description: BaNb3O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. Nb+3.33+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Nb+3.33+ atoms.
DOI: 10.17188/1663577
title: Materials Data on K2TeO6 by Materials Project

description: K2TeO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form a mixture of distorted edge and corner-sharing KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.71–2.85 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. Te is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to four K atoms. In the second O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to four K atoms.
DOI: 10.17188/1663578
title: Materials Data on SnPS3 by Materials Project

description: SnPS3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent S2- atoms to form edge-sharing SnS6 octahedra. There are three shorter (2.95 Å) and three longer (2.99 Å) Sn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.05 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one P4+ atom.
DOI: 10.17188/1663579
title: Materials Data on Nd3Er by Materials Project

description: ErNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.64–3.71 Å. In the second Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are two shorter (3.65 Å) and two longer (3.69 Å) Nd–Nd bond lengths.
DOI: 10.17188/1663580
title: Materials Data on Y2(OF)3 by Materials Project

description: Y2(OF)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted q6 geometry to three equivalent O and six equivalent F atoms. All Y–O bond lengths are 2.37 Å. All Y–F bond lengths are 2.44 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six equivalent O and three equivalent F atoms. All Y–O bond lengths are 2.34 Å. All Y–F bond lengths are 2.32 Å. O is bonded in a trigonal non-coplanar geometry to three Y atoms. F is bonded in a trigonal non-coplanar geometry to three Y atoms.
DOI: 10.17188/1663582
title: Materials Data on LiMo(PO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663583
title: Materials Data on Yb5Pt4 by Materials Project

description: Yb5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded to six Pt atoms to form a mixture of distorted face, edge, and corner-sharing YbPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Yb–Pt bond distances ranging from 2.82–2.99 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Yb–Pt bond distances ranging from 2.96–3.42 Å. In the third Yb site, Yb is bonded to six Pt atoms to form a mixture of distorted face and corner-sharing YbPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Yb–Pt bond distances ranging from 2.86–3.12 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Yb and one Pt atom. The Pt–Pt bond length is 2.75 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Yb atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Yb and one Pt atom.
DOI: 10.17188/1663587
title: Materials Data on Ba6Y3Cu9O20 by Materials Project

description: Ba6Y3Cu9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.73–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. In the third 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 2.73–3.02 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. In the second Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.43 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.11+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.11+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.11+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.11+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.11+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.11+ atoms.
DOI: 10.17188/1663588
title: Materials Data on MoCl5O by Materials Project

description: MoOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four MoOCl4 clusters, and four MoOCl5 clusters. In each MoOCl4 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.29–2.36 Å. O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In each MoOCl5 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.37 Å. O is bonded in a single-bond geometry to one Mo atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 2.46 Å. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Mo and one Cl atom.
DOI: 10.17188/1663590
title: Materials Data on Na3Zn by Materials Project

description: Na3Zn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to eight equivalent Na and four equivalent Zn atoms. There are a spread of Na–Na bond distances ranging from 3.39–3.66 Å. There are two shorter (3.35 Å) and two longer (3.52 Å) Na–Zn bond lengths. Zn is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing ZnNa12 cuboctahedra.
DOI: 10.17188/1663591
title: Materials Data on CaLaTiFeO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663592
title: Materials Data on BaNa2Sn by Materials Project

description: Na2BaSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2BaSn ribbons oriented in the (1, 0, 0) direction. Na is bonded in a distorted linear geometry to one Ba and one Sn atom. The Na–Ba bond length is 3.92 Å. The Na–Sn bond length is 2.98 Å. Ba is bonded in a linear geometry to two equivalent Na atoms. Sn is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1663593
title: Materials Data on Sm2Si3Pt by Materials Project

description: Sm2PtSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to two equivalent Pt2- and ten Si+1.33- atoms to form a mixture of edge and face-sharing SmSi10Pt2 cuboctahedra. Both Sm–Pt bond lengths are 3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.11–3.18 Å. In the second Sm3+ site, Sm3+ is bonded to four equivalent Pt2- and eight Si+1.33- atoms to form a mixture of edge and face-sharing SmSi8Pt4 cuboctahedra. All Sm–Pt bond lengths are 3.18 Å. There are four shorter (3.11 Å) and four longer (3.17 Å) Sm–Si bond lengths. Pt2- is bonded in a distorted trigonal planar geometry to six Sm3+ and three Si+1.33- atoms. There are one shorter (2.37 Å) and two longer (2.40 Å) Pt–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sm3+ and three Si+1.33- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to six Sm3+, two equivalent Pt2-, and one Si+1.33- atom. In the third Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to six Sm3+, one Pt2-, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1663594
title: Materials Data on Ti3H2O7 by Materials Project

description: H2Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two H2Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.40 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.77–2.20 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.
DOI: 10.17188/1663595
title: Materials Data on MnHg2S3 by Materials Project

description: MnHg2S3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six HgS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.49 Å) Mn–S bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.59 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.60 Å) Hg–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the third S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.
DOI: 10.17188/1663596
title: Materials Data on Er3Ir2 by Materials Project

description: Er3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.87–3.45 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Ir bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.20 Å. In the fourth Er site, Er is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Er–Ir bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.76–3.42 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1663597
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.19 Å) and one longer (3.12 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.61 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Zn tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1663598
title: Materials Data on Na5Zr2MnF15 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663600
title: Materials Data on K4BaTi6S20O by Materials Project

description: K4BaTi6S20O crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve S+1.40- atoms to form KS12 cuboctahedra that share corners with six equivalent TiS6O pentagonal bipyramids, edges with three equivalent BaS12 cuboctahedra, and faces with six equivalent TiS6O pentagonal bipyramids. There are six shorter (3.37 Å) and six longer (3.49 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve S+1.40- atoms. There are a spread of K–S bond distances ranging from 3.28–3.82 Å. Ba2+ is bonded to twelve S+1.40- atoms to form BaS12 cuboctahedra that share corners with six equivalent TiS6O pentagonal bipyramids, edges with three equivalent KS12 cuboctahedra, and faces with six equivalent TiS6O pentagonal bipyramids. There are six shorter (3.39 Å) and six longer (3.47 Å) Ba–S bond lengths. Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one KS12 cuboctahedra, a cornercorner with one BaS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, a faceface with one KS12 cuboctahedra, a faceface with one BaS12 cuboctahedra, and faces with four equivalent TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.37–2.55 Å. The Ti–O bond length is 2.30 Å. There are four inequivalent S+1.40- sites. In the first S+1.40- site, S+1.40- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ti4+ atoms. In the second S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the third S+1.40- site, S+1.40- is bonded in a 5-coordinate geometry to two K1+, one Ba2+, and three equivalent Ti4+ atoms. In the fourth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. O2- is bonded in an octahedral geometry to six equivalent Ti4+ atoms.