cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193308
title: Materials Data on Sc5(In2Rh)2 by Materials Project

description: Sc5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.08 Å) and four longer (3.17 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.15–3.27 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.64 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.23 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–Sc bond distances ranging from 2.64–2.81 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. Both Rh–Sc bond lengths are 2.64 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Sc, one Rh, and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. There are a spread of In–Sc bond distances ranging from 3.12–3.27 Å. The In–Rh bond length is 3.15 Å. There are one shorter (3.18 Å) and two longer (3.35 Å) In–In bond lengths. In the third In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. Both In–Sc bond lengths are 3.12 Å. Both In–In bond lengths are 3.35 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. Both In–Sc bond lengths are 3.17 Å. There are one shorter (3.18 Å) and two longer (3.35 Å) In–In bond lengths.
DOI: 10.17188/1193310
title: Materials Data on Zr2Ni12P7 by Materials Project

description: Zr2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.79 Å. In the second Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.78 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.33 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ZrP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.53 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.28 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ZrP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.42+ atoms.
DOI: 10.17188/1193311
title: Materials Data on MnGeRh by Materials Project

description: MnRhGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Mn–Rh bond distances ranging from 2.77–2.85 Å. There are a spread of Mn–Ge bond distances ranging from 2.65–2.84 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to four Rh and five Ge atoms. There are two shorter (2.84 Å) and two longer (3.05 Å) Mn–Rh bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.61–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Mn–Rh bond distances ranging from 2.84–3.05 Å. There are a spread of Mn–Ge bond distances ranging from 2.64–2.71 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to six Mn and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to five Mn and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.50 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Mn and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Mn and three Rh atoms.
DOI: 10.17188/1193312
title: Materials Data on UN by Materials Project

description: UN1 is Halite, Rock Salt structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–N bond lengths are 2.44 Å. N3- is bonded to six equivalent U3+ atoms to form a mixture of edge and corner-sharing NU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193314
title: Materials Data on Sr3DyRhO6 by Materials Project

description: Sr3DyRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.77 Å. Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Dy–O bond lengths are 2.29 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent DyO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Dy3+, and one Rh3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4DyRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1193315
title: Materials Data on Sr3HoRhO6 by Materials Project

description: Sr3HoRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Ho–O bond lengths are 2.28 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent HoO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Ho3+, and one Rh3+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4HoRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1193316
title: Materials Data on Cr3Ga4 by Materials Project

description: Cr3Ga4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to four equivalent Cr and eight Ga atoms. All Cr–Cr bond lengths are 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.65–2.79 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and seven Ga atoms. The Cr–Cr bond length is 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.49–2.53 Å. In the third Cr site, Cr is bonded in a 11-coordinate geometry to three Cr and eight Ga atoms. Both Cr–Cr bond lengths are 2.43 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.80 Å. In the fourth Cr site, Cr is bonded in a 9-coordinate geometry to two Cr and seven Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.52–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to six Cr atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.93 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr and two Ga atoms. The Ga–Ga bond length is 2.53 Å.
DOI: 10.17188/1193317
title: Materials Data on Ba(SiRh)2 by Materials Project

description: Ba(RhSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.55 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.34–2.43 Å. In the second Rh3+ site, Rh3+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.38–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Rh3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Rh3+ atoms.
DOI: 10.17188/1193318
title: Materials Data on GdGaO3 by Materials Project

description: GdGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.71 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.01 Å) and two longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGd2Ga2 tetrahedra.
DOI: 10.17188/1193319
title: Materials Data on RbLaSiS4 by Materials Project

description: RbLaSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.63 Å. La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.51 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent La3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent Rb1+, one La3+, and one Si4+ atom to form distorted corner-sharing SRb3LaSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, three equivalent La3+, and one Si4+ atom.
DOI: 10.17188/1193320
title: Materials Data on KO2 by Materials Project

description: KO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a distorted q4 geometry to ten equivalent O atoms. There are two shorter (2.71 Å) and eight longer (2.88 Å) K–O bond lengths. O is bonded in a 6-coordinate geometry to five equivalent K and one O atom. The O–O bond length is 1.35 Å.
DOI: 10.17188/1193321
title: Materials Data on Sr(ScTe2)2 by Materials Project

description: SrSc2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sr–Te bond distances ranging from 3.41–3.65 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–Te bond distances ranging from 2.92–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeSr2Sc3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Sr2+ and three Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeSr2Sc3 trigonal bipyramids.
DOI: 10.17188/1193322
title: Materials Data on KY(PO3)4 by Materials Project

description: KY(PO3)4 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 2.78–3.21 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.48 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1193323
title: Materials Data on Ho2Si2O7 by Materials Project

description: Ho2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent HoO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent HoO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.49 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 corners with four equivalent HoO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent HoO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent HoO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent HoO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ho3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and two Si4+ atoms.
DOI: 10.17188/1193324
title: Materials Data on Al17(SiPd2)4 by Materials Project

description: Al17(Pd2Si)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Pd–Al bond distances ranging from 2.56–2.78 Å. The Pd–Si bond length is 2.65 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to eight Al and two equivalent Si atoms. There are a spread of Pd–Al bond distances ranging from 2.55–3.01 Å. There are one shorter (2.59 Å) and one longer (2.65 Å) Pd–Si bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pd atoms to form distorted corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd and two equivalent Si atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Al–Si bond lengths. In the third Al site, Al is bonded to four Pd atoms to form a mixture of distorted corner and edge-sharing AlPd4 tetrahedra. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd and one Si atom. The Al–Si bond length is 2.93 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to four Pd and two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.78 Å) Al–Si bond lengths. Si is bonded in a 9-coordinate geometry to three Pd, five Al, and one Si atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1193325
title: Materials Data on K4Ta2S11 by Materials Project

description: K4Ta2S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.18–3.75 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.13–3.32 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.19–3.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.27–2.85 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.28–2.81 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the second S+1.27- site, S+1.27- is bonded to four K1+ and one Ta5+ atom to form distorted edge-sharing SK4Ta square pyramids. In the third S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the tenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, one Ta5+, and one S+1.27- atom.