cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276581
title: Materials Data on Zr21Re25 by Materials Project

description: Zr21Re25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Re atoms. There are a spread of Zr–Zr bond distances ranging from 3.11–3.26 Å. There are a spread of Zr–Re bond distances ranging from 3.05–3.21 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.90 Å) and two longer (2.99 Å) Zr–Re bond lengths. In the third Zr site, Zr is bonded in a 7-coordinate geometry to one Zr and seven Re atoms. There are a spread of Zr–Re bond distances ranging from 2.95–3.09 Å. In the fourth Zr site, Zr is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Zr–Re bond distances ranging from 2.97–3.28 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with thirteen ReZr7Re5 cuboctahedra, edges with five ReZr6Re6 cuboctahedra, and faces with seventeen ReZr7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.62–2.68 Å. In the second Re site, Re is bonded to eight Zr and four Re atoms to form ReZr8Re4 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with fourteen ReZr7Re5 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.72 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent Zr and six Re atoms to form a mixture of edge, face, and corner-sharing ReZr6Re6 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form ReZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr7Re5 cuboctahedra, edges with six equivalent ReZr7Re5 cuboctahedra, and faces with twenty ReZr6Re6 cuboctahedra. In the fifth Re site, Re is bonded to seven Zr and five Re atoms to form a mixture of distorted edge, face, and corner-sharing ReZr7Re5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.68 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with four ReZr6Re6 cuboctahedra, and faces with sixteen ReZr7Re5 cuboctahedra.
DOI: 10.17188/1276582
title: Materials Data on CsCeHgSe3 by Materials Project

description: CsCeHgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.94 Å. Ce3+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, edges with two equivalent CeSe6 octahedra, and edges with four equivalent HgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.02 Å) and two longer (3.03 Å) Ce–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and edges with four equivalent CeSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and two equivalent Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Ce3+, and one Hg2+ atom.
DOI: 10.17188/1276583
title: Materials Data on Cs4Ga2Se5 by Materials Project

description: Cs4Ga2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–4.35 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.43–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.56 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded to four Cs1+ and two equivalent Ga3+ atoms to form distorted SeCs4Ga2 octahedra that share corners with four SeCs6Ga pentagonal bipyramids, edges with two equivalent SeCs4Ga2 octahedra, and edges with three SeCs6Ga pentagonal bipyramids. In the third Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, edges with two equivalent SeCs4Ga2 octahedra, edges with three SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–64°. In the fourth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, an edgeedge with one SeCs4Ga2 octahedra, edges with four SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–59°. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Cs1+ and two Ga3+ atoms.
DOI: 10.17188/1276584
title: Materials Data on Ag2CN2 by Materials Project

description: Ag2NCN is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ag–N bond distances ranging from 2.19–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.15 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.17 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ag1+ and one C4+ atom to form corner-sharing NAg3C tetrahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1276585
title: Materials Data on Cs3Bi2 by Materials Project

description: Bi2Cs3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Cs–Bi bond distances ranging from 4.15–4.27 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.95–4.30 Å. Bi is bonded in a 10-coordinate geometry to nine Cs and one Bi atom. The Bi–Bi bond length is 2.99 Å.
DOI: 10.17188/1276586
title: Materials Data on Nb2CS2 by Materials Project

description: Nb2S2C crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2S2C sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.25 Å. All Nb–S bond lengths are 2.51 Å. C4- is bonded to six equivalent Nb4+ atoms to form edge-sharing CNb6 octahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1276587
title: Materials Data on Al(SeCl2)2 by Materials Project

description: AlCl4(Se)2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four tetraselenetane molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1276588
title: Materials Data on Rb3YCl6 by Materials Project

description: Rb3YCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.49–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to four Rb1+ and one Y3+ atom to form distorted face-sharing ClRb4Y square pyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom.
DOI: 10.17188/1276589
title: Materials Data on Tl4Pd3Cl10 by Materials Project

description: Pd3Tl4Cl10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.33–3.10 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.36 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.32–3.94 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Pd2+ and four Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and four Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to one Pd2+ and three Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pd2+ and three Tl1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and five Tl1+ atoms.
DOI: 10.17188/1276590
title: Materials Data on CsAuSe by Materials Project

description: CsAuSe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent Se2- atoms. Both Cs–Au bond lengths are 3.71 Å. There are a spread of Cs–Se bond distances ranging from 3.72–3.93 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded to five equivalent Cs1+ and two equivalent Au1+ atoms to form a mixture of corner and edge-sharing SeCs5Au2 pentagonal bipyramids.
DOI: 10.17188/1276591
title: Materials Data on CsYZnSe3 by Materials Project

description: CsYZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.96 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Se bond lengths are 2.89 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.59 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Y3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Y3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1276592
title: Materials Data on CsSmMnSe3 by Materials Project

description: CsSmMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.04 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.95 Å) and four longer (2.96 Å) Sm–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.49 Å) and two longer (2.61 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1276593
title: Materials Data on Cs2LiIr(CN)6 by Materials Project

description: Cs2Li(CN)6Ir crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent N3- atoms. All Cs–N bond lengths are 3.87 Å. Li1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Li–N bond lengths are 2.23 Å. C+1.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one C+1.67+ atom.
DOI: 10.17188/1276594
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276595
title: Materials Data on Na2SnAs2 by Materials Project

description: Na2SnAs2 is Spinel-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are two shorter (3.10 Å) and two longer (3.31 Å) Na–As bond lengths. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.09 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with eight equivalent SnAs4 tetrahedra and an edgeedge with one NaAs4 tetrahedra. There are two shorter (2.85 Å) and two longer (3.00 Å) Na–As bond lengths. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra and corners with four equivalent SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.64–2.69 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to four Na1+ and two equivalent Sn4+ atoms to form distorted corner-sharing AsNa4Sn2 pentagonal pyramids. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1276596
title: Materials Data on HfAlNi2 by Materials Project

description: Ni2AlHf is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Hf–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Ni–Al bond lengths are 2.63 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1276597
title: Materials Data on NaC4N3 by Materials Project

description: Na(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one Na(CN)3 ribbon oriented in the (1, 0, 0) direction. In the Na(CN)3 ribbon, Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.41–2.69 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+ atom.
DOI: 10.17188/1276598
title: Materials Data on K2NbS7 by Materials Project

description: K2NbS7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.18–3.67 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.29–3.74 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.29–3.92 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.25–3.39 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven S+0.86- atoms. There are a spread of Nb–S bond distances ranging from 2.22–2.98 Å. In the second Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven S+0.86- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are fourteen inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to two K1+, two Nb4+, and one S+0.86- atom. The S–S bond length is 2.09 Å. In the second S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to two K1+, two Nb4+, and one S+0.86- atom. The S–S bond length is 2.08 Å. In the third S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to three K1+, one Nb4+, and one S+0.86- atom. The S–S bond length is 2.08 Å. In the fourth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to two K1+ and two Nb4+ atoms. In the fifth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to three K1+, one Nb4+, and one S+0.86- atom. In the sixth S+0.86- site, S+0.86- is bonded in a 4-coordinate geometry to two K1+, one Nb4+, and one S+0.86- atom. In the seventh S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to two K1+ and one Nb4+ atom. In the eighth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to three K1+, one Nb4+, and one S+0.86- atom. In the ninth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to three K1+ and one Nb4+ atom. In the tenth S+0.86- site, S+0.86- is bonded in a 4-coordinate geometry to two K1+, one Nb4+, and one S+0.86- atom. The S–S bond length is 2.09 Å. In the eleventh S+0.86- site, S+0.86- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two S+0.86- atoms. The S–S bond length is 2.07 Å. In the twelfth S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to four K1+ and one Nb4+ atom. In the thirteenth S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to one K1+ and two S+0.86- atoms. The S–S bond length is 2.06 Å. In the fourteenth S+0.86- site, S+0.86- is bonded to four K1+ and one S+0.86- atom to form a mixture of distorted corner and edge-sharing SK4S trigonal bipyramids.