cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757401
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.02 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.19 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.22 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1757402
title: Materials Data on CsCeMg14 by Materials Project

description: CsMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ce atoms to form CsCe2Mg10 cuboctahedra that share corners with six equivalent CsCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCs2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeCs2Mg10 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.36–3.53 Å. Both Cs–Ce bond lengths are 3.15 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CeCs2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCs2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CsCe2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.42 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.52 Å. There are one shorter (3.37 Å) and one longer (3.44 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsCe2Mg10 cuboctahedra, corners with four equivalent CeCs2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.31 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.56 Å. The Mg–Ce bond length is 3.47 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ce bond length is 3.37 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Cs and eleven Mg atoms. Ce is bonded to two equivalent Cs and ten Mg atoms to form CeCs2Mg10 cuboctahedra that share corners with six equivalent CeCs2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CsCe2Mg10 cuboctahedra, faces with two equivalent CsCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1757404
title: Materials Data on SrMn(GeO3)2 by Materials Project

description: SrMnGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.86 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+, one Mn2+, and one Ge4+ atom.
DOI: 10.17188/1757406
title: Materials Data on Er3Si13Os4 by Materials Project

description: Er3Os4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to four equivalent Os+1.25- and twelve equivalent Si+0.31- atoms. All Er–Os bond lengths are 3.11 Å. There are eight shorter (3.16 Å) and four longer (3.21 Å) Er–Si bond lengths. Os+1.25- is bonded in a 6-coordinate geometry to three equivalent Er3+ and six equivalent Si+0.31- atoms. All Os–Si bond lengths are 2.43 Å. There are two inequivalent Si+0.31- sites. In the first Si+0.31- site, Si+0.31- is bonded in a 2-coordinate geometry to three equivalent Er3+, two equivalent Os+1.25-, and one Si+0.31- atom. The Si–Si bond length is 2.76 Å. In the second Si+0.31- site, Si+0.31- is bonded in a cuboctahedral geometry to twelve equivalent Si+0.31- atoms.
DOI: 10.17188/1757407
title: Materials Data on Y6NiI10 by Materials Project

description: Y6NiI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.67 Å. There are a spread of Y–I bond distances ranging from 3.12–3.36 Å. In the second Y site, Y is bonded to one Ni and five I atoms to form a mixture of edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.06–3.36 Å. In the third Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Y–Ni bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.05–3.34 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.
DOI: 10.17188/1757408
title: Materials Data on ErAg(WO4)2 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: 10.17188/1757409
title: Materials Data on Mg2GaB2Ir5 by Materials Project

description: Mg2Ir5GaB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Ir bond distances ranging from 2.77–2.96 Å. There are one shorter (2.66 Å) and two longer (2.90 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Ir bond distances ranging from 2.77–2.96 Å. There are one shorter (2.66 Å) and two longer (2.90 Å) Mg–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four Mg, two equivalent Ga, and two equivalent B atoms. Both Ir–Ga bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.17 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.17 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.25 Å.
DOI: 10.17188/1757410
title: Materials Data on Th2PS2 by Materials Project

description: (ThS)2P crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one phosphine molecule and two ThS clusters. In each ThS cluster, Th is bonded in a single-bond geometry to one S atom. The Th–S bond length is 2.33 Å. S is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1757411
title: Materials Data on LiCr2(PO4)3 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: 10.17188/1757412
title: Materials Data on Li9V14O35 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: 10.17188/1757413
title: Materials Data on Nb2Se3 by Materials Project

description: Nb2Se3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2Se3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are three shorter (2.61 Å) and three longer (2.70 Å) Nb–Se bond lengths. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.62 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nb3+ atoms to form distorted edge-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1757414
title: Materials Data on Na2TlAsF6 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: 10.17188/1757415
title: Materials Data on Mg2AlMo3S8 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: 10.17188/1757416
title: Materials Data on CoBiO3 by Materials Project

description: BiCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.96 Å) and four longer (1.98 Å) Co–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Co3+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1757417
title: Materials Data on Li6V3P8O29 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: 10.17188/1757419
title: Materials Data on Eu3(MgSi)5 by Materials Project

description: Eu3(MgSi)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with five MgSi4 tetrahedra and edges with four MgEuSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.75 Å. In the second Mg site, Mg is bonded to one Eu and four Si atoms to form distorted MgEuSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, edges with four MgEu2Si4 tetrahedra, and faces with two equivalent MgEu2Si4 tetrahedra. The Mg–Eu bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.78 Å. In the third Mg site, Mg is bonded to one Eu and four Si atoms to form distorted MgEuSi4 tetrahedra that share corners with nine MgEuSi4 tetrahedra, edges with two equivalent MgEuSi4 tetrahedra, and faces with two equivalent MgEu2Si4 tetrahedra. The Mg–Eu bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.66–2.77 Å. In the fourth Mg site, Mg is bonded to two equivalent Eu and four Si atoms to form distorted MgEu2Si4 tetrahedra that share corners with eight MgSi4 tetrahedra, edges with five MgEuSi4 tetrahedra, and faces with three MgEu2Si4 tetrahedra. Both Mg–Eu bond lengths are 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.78 Å. In the fifth Mg site, Mg is bonded to two equivalent Eu and four Si atoms to form distorted MgEu2Si4 tetrahedra that share corners with nine MgSi4 tetrahedra, edges with three MgEu2Si4 tetrahedra, and faces with three MgEuSi4 tetrahedra. Both Mg–Eu bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Eu–Si bond distances ranging from 3.25–3.38 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Eu–Si bond distances ranging from 3.23–3.33 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Mg and six Si atoms. There are a spread of Eu–Si bond distances ranging from 3.11–3.19 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Eu atom. In the third Si site, Si is bonded in a 1-coordinate geometry to one Mg, six Eu, and two Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Eu atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Si atom.
DOI: 10.17188/1757420
title: Materials Data on Ho(AsO)2 by Materials Project

description: Ho(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ho(AsO)2 clusters. Ho3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ho–O bond lengths are 2.11 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Ho3+ and one As+0.50+ atom.
DOI: 10.6084/m9.figshare.13710124.v1
title: Leaf chlorophyll content

description: Weekly mean leaf chlorophyll content.Spatial resolution: 2X (1/2 degree).Temporal resolution: 7D (7 days).
DOI: 10.17188/1757424
title: Materials Data on Na3CoO3 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: 10.17188/1757425
title: Materials Data on YFeO3 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: 10.17188/1757427
title: Materials Data on K2CeAgCl6 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: 10.17188/1757428
title: Materials Data on Cd4As2Br3 by Materials Project

description: Cd4As2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two As+2.50- and two equivalent Br1- atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Cd–As bond lengths. There are one shorter (2.85 Å) and one longer (3.04 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Cd–As bond length is 2.60 Å. All Cd–Br bond lengths are 2.81 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Cd2+ and one As+2.50- atom to form corner-sharing AsCd3As tetrahedra. The As–As bond length is 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.
DOI: 10.17188/1757429
title: Materials Data on Ba3BN3 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: 10.17188/1757430
title: Materials Data on TmMnSi by Materials Project

description: TmMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Si atoms. There are a spread of Tm–Mn bond distances ranging from 2.97–3.24 Å. There are a spread of Tm–Si bond distances ranging from 2.88–2.92 Å. Mn is bonded in a 4-coordinate geometry to six equivalent Tm and four equivalent Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Mn atoms.
DOI: 10.17188/1757431
title: Materials Data on K3Ta2AsS11 by Materials Project

description: K3Ta2AsS11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.31–3.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.19–3.69 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.28–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.80 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.87 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S+1.64- atoms. There are a spread of As–S bond distances ranging from 2.26–2.31 Å. There are eleven inequivalent S+1.64- sites. In the first S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.07 Å. In the second S+1.64- site, S+1.64- is bonded in an L-shaped geometry to one K1+, one Ta5+, and one As5+ atom. In the third S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the fourth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the fifth S+1.64- site, S+1.64- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the sixth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.64- atom. In the seventh S+1.64- site, S+1.64- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one As5+ atom. In the eighth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to one K1+, two Ta5+, and one S+1.64- atom. In the ninth S+1.64- site, S+1.64- is bonded in a distorted L-shaped geometry to two K1+, one Ta5+, and one As5+ atom. In the tenth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.64- site, S+1.64- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom.