cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283552
title: Materials Data on Gd2(FeB)7 by Materials Project

description: Gd2(FeB)7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Gd–B bond distances ranging from 2.68–2.97 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to ten B3- atoms. There are a spread of Gd–B bond distances ranging from 2.72–3.12 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Gd–B bond distances ranging from 2.73–2.90 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Gd–B bond distances ranging from 2.67–2.86 Å. There are seven inequivalent Fe+2.14+ sites. In the first Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.28 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.27 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.37 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.34 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.34 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.17 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.18 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 5-coordinate geometry to three Gd3+, five Fe+2.14+, and one B3- atom. The B–B bond length is 1.76 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to two Gd3+, five Fe+2.14+, and one B3- atom. The B–B bond length is 1.75 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to two equivalent Gd3+, five Fe+2.14+, and one B3- atom. The B–B bond length is 1.75 Å. In the fourth B3- site, B3- is bonded in a 5-coordinate geometry to three Gd3+, five Fe+2.14+, and one B3- atom. In the fifth B3- site, B3- is bonded in a 8-coordinate geometry to two Gd3+, five Fe+2.14+, and one B3- atom. The B–B bond length is 1.76 Å. In the sixth B3- site, B3- is bonded in a 8-coordinate geometry to two Gd3+, five Fe+2.14+, and one B3- atom. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to three Gd3+, five Fe+2.14+, and one B3- atom.
DOI: 10.17188/1283554
title: Materials Data on Cu9Se4(Cl3O7)2 by Materials Project

description: Cu9O2(SeO3)4Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. The Cu–Cl bond length is 2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.01 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Cl bond lengths are 2.34 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1283555
title: Materials Data on Bi8Se7 by Materials Project

description: Bi4Se3(BiSe)4 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Se3 sheets oriented in the (0, 0, 1) direction and four BiSe sheets oriented in the (0, 0, 1) direction. In each Bi4Se3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.91 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.64 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Bi+1.75+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to six Bi+1.75+ atoms. In the third Se2- site, Se2- is bonded to six Bi+1.75+ atoms to form edge-sharing SeBi6 octahedra. In each BiSe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.60 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.13 Å) Bi–Se bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.09 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+1.75+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+1.75+ atoms.
DOI: 10.17188/1283556
title: Materials Data on UPb(SeO4)2 by Materials Project

description: UPb(SeO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.96 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one Pb2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Pb2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Pb2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Pb2+, and one Se4+ atom.
DOI: 10.17188/1283557
title: Materials Data on Sr(Ni5P3)2 by Materials Project

description: Sr(Ni5P3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.17–3.55 Å. There are seven inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.33 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.31 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.33–2.53 Å. In the fifth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.38 Å. In the sixth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.35 Å. In the seventh Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.45 Å) Ni–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms.
DOI: 10.17188/1283558
title: Materials Data on Ce3Ge5Pd14 by Materials Project

description: Ce3Pd14Ge5 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to fourteen Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.99–3.50 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.96–3.49 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to eleven Pd atoms. There are a spread of Ce–Pd bond distances ranging from 3.00–3.51 Å. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to four Ce, one Pd, and three Ge atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Ge bond distances ranging from 2.61–2.66 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to two Ce, three Pd, and three Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–2.94 Å. There are a spread of Pd–Ge bond distances ranging from 2.44–2.58 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, seven Pd, and two equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. Both Pd–Ge bond lengths are 2.55 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, six Pd, and three Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.77–2.94 Å. There are a spread of Pd–Ge bond distances ranging from 2.55–2.92 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, eight Pd, and two Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–3.08 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, seven Pd, and two equivalent Ge atoms. Both Pd–Pd bond lengths are 2.89 Å. Both Pd–Ge bond lengths are 2.50 Å. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to two Ce, six Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are a spread of Pd–Ge bond distances ranging from 2.45–2.68 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, three Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are one shorter (2.54 Å) and two longer (2.61 Å) Pd–Ge bond lengths. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to two Ce, seven Pd, and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.91 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to eight Pd atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Pd atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1283559
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1283564
title: Materials Data on Sb2Cl5F4 by Materials Project

description: Sb6Cl14F11Sb2Cl6F5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Sb2Cl6F5 clusters and two Sb6Cl14F11 ribbons oriented in the (0, 0, 1) direction. In each Sb2Cl6F5 cluster, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are two shorter (1.96 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In each Sb6Cl14F11 ribbon, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.12 Å. In the second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to one Cl and three F atoms. The Sb–Cl bond length is 2.33 Å. There are a spread of Sb–F bond distances ranging from 2.13–2.39 Å. In the third Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.93–2.14 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a linear geometry to two Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1283565
title: Materials Data on Cs4Zr3S14 by Materials Project

description: Cs4Zr3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+, two Zr4+, and one S+1.14- atom. In the sixth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom.
DOI: 10.17188/1283566
title: Materials Data on K3P6S6N7 by Materials Project

description: K3P6N7S6 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six K3P6N7S6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one N3- and five S2- atoms. The K–N bond length is 3.04 Å. There are a spread of K–S bond distances ranging from 3.31–3.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.74 Å) P–N bond length. The P–S bond length is 1.94 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.72 Å. The P–S bond length is 1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom.