cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201373
title: Materials Data on WCl5 by Materials Project

description: WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.
DOI: 10.17188/1201374
title: Materials Data on ZnI2 by Materials Project

description: ZnI2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two ZnI2 frameworks. Zn2+ is bonded to four I1- atoms to form corner-sharing ZnI4 tetrahedra. There are a spread of Zn–I bond distances ranging from 2.64–2.67 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Zn2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Zn2+ atoms. In the third I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1201375
title: Materials Data on Sc3Co by Materials Project

description: Sc3Co is Cementite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a bent 150 degrees geometry to two Co atoms. There are one shorter (2.48 Å) and one longer (2.58 Å) Sc–Co bond lengths. In the second Sc site, Sc is bonded in a distorted L-shaped geometry to two Co atoms. Both Sc–Co bond lengths are 2.58 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Sc–Co bond distances ranging from 2.66–3.04 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Co atoms. There are a spread of Sc–Co bond distances ranging from 2.56–2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1201376
title: Materials Data on Ga(Ag3Se2)3 by Materials Project

description: Ag9GaSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.33 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.72–3.29 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ga3+ atom.
DOI: 10.17188/1201377
title: Materials Data on FeP4 by Materials Project

description: FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra, corners with nine PFeP3 tetrahedra, and an edgeedge with one FeP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–P bond distances ranging from 2.18–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with six PFeP3 tetrahedra and edges with two equivalent FeP6 octahedra. All Fe–P bond lengths are 2.25 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with five FeP6 octahedra and corners with two PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°. There are a spread of P–P bond distances ranging from 2.18–2.29 Å. In the second P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. The P–P bond length is 2.24 Å. In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. In the fifth P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–80°. The P–P bond length is 2.26 Å. In the sixth P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Fe3+ and three P+0.75- atoms. The P–P bond length is 2.30 Å.
DOI: 10.17188/1201378
title: Materials Data on Hf8Ni21 by Materials Project

description: Hf8Ni21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.62–2.91 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to thirteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.10 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.86 Å. In the fourth Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.76 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.67 Å. In the third Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.53 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.84 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.79 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–2.70 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.74 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.82 Å. In the ninth Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. The Ni–Ni bond length is 2.44 Å.
DOI: 10.17188/1201379
title: Materials Data on Hf3Ni7 by Materials Project

description: Hf3Ni7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.00 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to eleven Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.82 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.60–2.81 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four Ni atoms. There are two shorter (2.69 Å) and one longer (2.77 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.74–2.81 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and three Ni atoms. There are one shorter (2.43 Å) and one longer (2.59 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.61–2.85 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. The Ni–Ni bond length is 2.59 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms.
DOI: 10.17188/1201380
title: Materials Data on Sn2IF3 by Materials Project

description: Sn2IF3 crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two Sn2IF3 sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a 4-coordinate geometry to one I1- and four F1- atoms. The Sn–I bond length is 3.54 Å. There are a spread of Sn–F bond distances ranging from 2.17–2.45 Å. I1- is bonded in a 4-coordinate geometry to two equivalent Sn2+ and two equivalent F1- atoms. Both I–F bond lengths are 3.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ and one I1- atom.
DOI: 10.17188/1201381
title: Materials Data on KTa5O13 by Materials Project

description: KTa5O13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.22 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Ta–O bond distances ranging from 1.89–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms.
DOI: 10.17188/1201382
title: Materials Data on Zr2Ni7 by Materials Project

description: Zr2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.49 Å. In the second Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.73 Å.
DOI: 10.17188/1201383
title: Materials Data on Hg2P2S7 by Materials Project

description: Hg2P2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.53–2.97 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with four equivalent HgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one P5+ atom.
DOI: 10.17188/1201384
title: Materials Data on Cs3In2Cl9 by Materials Project

description: Cs3In2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent InCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent InCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.99 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. There are three shorter (2.47 Å) and three longer (2.68 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent In3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom.
DOI: 10.17188/1201385
title: Materials Data on P4Ru by Materials Project

description: RuP4 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with two equivalent RuP6 octahedra, corners with fourteen PP3Ru tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.33–2.42 Å. In the second Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 51–79°. There are one shorter (2.22 Å) and one longer (2.31 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. The P–P bond length is 2.23 Å. In the fifth P1- site, P1- is bonded to two equivalent Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PP3Ru tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. The P–P bond length is 2.21 Å. In the sixth P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with four RuP6 octahedra and corners with ten PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 44–78°. The P–P bond length is 2.22 Å.
DOI: 10.17188/1201386
title: Materials Data on InOF by Materials Project

description: InOF crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. In3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of distorted corner and edge-sharing InO4F2 pentagonal pyramids. There are two shorter (2.19 Å) and two longer (2.22 Å) In–O bond lengths. Both In–F bond lengths are 2.17 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 tetrahedra. F1- is bonded in a linear geometry to two equivalent In3+ atoms.
DOI: 10.17188/1201387
title: Materials Data on NaMnCl3 by Materials Project

description: NaMnCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share corners with nine equivalent MnCl6 octahedra, edges with three equivalent NaCl6 octahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.78 Å) and three longer (2.94 Å) Na–Cl bond lengths. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with nine equivalent NaCl6 octahedra, edges with three equivalent MnCl6 octahedra, and a faceface with one NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.53 Å) and three longer (2.59 Å) Mn–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1201388
title: Materials Data on HgPS3 by Materials Project

description: HgPS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgPS3 sheet oriented in the (0, 0, 1) direction. Hg1+ is bonded to four S2- atoms to form distorted edge-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom.
DOI: 10.17188/1201389
title: Materials Data on CsCrBr3 by Materials Project

description: CsCrBr3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent CrBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Cs–Br bond distances ranging from 3.88–4.05 Å. Cr2+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent CrBr6 octahedra. All Cr–Br bond lengths are 2.67 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1201390
title: Materials Data on C2N by Materials Project

description: C2N crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four hydrogen cyanide molecules and twenty-four methane molecules.
DOI: 10.17188/1201391
title: Materials Data on NdSBr by Materials Project

description: NdSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded to four equivalent S2- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing NdS4Br3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.82–2.84 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.15 Å. S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.