cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281634
title: Materials Data on AgNO3 by Materials Project

description: AgNO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.54–3.08 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N5+ atom.
DOI: 10.17188/1281635
title: Materials Data on HgS4(NCl)3 by Materials Project

description: HgCl3N3S4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S4 clusters and two HgCl3 ribbons oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In each HgCl3 ribbon, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.42–3.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1281636
title: Materials Data on Cs3Sb2Cl9 by Materials Project

description: Cs3Sb2Cl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.72–4.01 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, a cornercorner with one SbCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with six SbCl6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cs–Cl bond distances ranging from 3.80–4.04 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three CsCl12 cuboctahedra, corners with three equivalent SbCl6 octahedra, and faces with seven CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sb–Cl bond distances ranging from 2.54–2.87 Å. In the second Sb3+ site, Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sb–Cl bond distances ranging from 2.49–2.94 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing ClCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms.
DOI: 10.17188/1281637
title: Materials Data on RbTeNO3F4 by Materials Project

description: RbNTeO3F4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.30 Å. There are a spread of Rb–F bond distances ranging from 2.93–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.24 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.11 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.02 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom.
DOI: 10.17188/1281638
title: Materials Data on Ba2ScCl7 by Materials Project

description: Ba2ScCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.02–3.66 Å. Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.45–2.54 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sc3+ atom.
DOI: 10.17188/1281639
title: Materials Data on Nd14Cl32O by Materials Project

description: Nd14OCl32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nd+2.43+ sites. In the first Nd+2.43+ site, Nd+2.43+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.76–3.14 Å. In the second Nd+2.43+ site, Nd+2.43+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (2.86 Å) Nd–Cl bond lengths. In the third Nd+2.43+ site, Nd+2.43+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Nd–O bond length is 2.49 Å. There are a spread of Nd–Cl bond distances ranging from 2.81–2.95 Å. O2- is bonded in an octahedral geometry to six equivalent Nd+2.43+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.43+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd+2.43+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd+2.43+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Nd+2.43+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nd+2.43+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd+2.43+ atoms.
DOI: 10.17188/1281640
title: Materials Data on PtI4 by Materials Project

description: PtI4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four PtI4 ribbons oriented in the (1, 0, 0) direction. Pt4+ is bonded to six I1- atoms to form edge-sharing PtI6 octahedra. There are a spread of Pt–I bond distances ranging from 2.67–2.83 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pt4+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Pt4+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pt4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1281641
title: Materials Data on Dy5Cl11 by Materials Project

description: Dy5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.65–3.05 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.63–2.97 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.09 Å. In the fifth Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.68–2.86 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.00 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to four Dy atoms to form a mixture of edge and corner-sharing ClDy4 tetrahedra. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Dy atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to two Dy atoms. In the fifth Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Dy atoms. In the seventh Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Dy atoms. In the eighth Cl site, Cl is bonded to four Dy atoms to form a mixture of distorted edge and corner-sharing ClDy4 tetrahedra. In the ninth Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the tenth Cl site, Cl is bonded in a bent 120 degrees geometry to two Dy atoms. In the eleventh Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the twelfth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Dy atoms.
DOI: 10.17188/1281642
title: Materials Data on K2Pt(NO2)4 by Materials Project

description: K2Pt(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four platinum molecules and one K(NO2)2 framework. In the K(NO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.35 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom.
DOI: 10.17188/1281643
title: Materials Data on BaCdP2O7 by Materials Project

description: BaCdP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.15 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1281644
title: Materials Data on Si3Ru2 by Materials Project

description: Ru2Si3 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.35–2.52 Å. In the second Ru2+ site, Ru2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.86 Å. In the third Ru2+ site, Ru2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.40–2.68 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Ru2+ and two Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.69 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to five Ru2+ atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to four Ru2+ and one Si+1.33- atom.
DOI: 10.17188/1281645
title: Materials Data on TaP2NCl12 by Materials Project

description: TaCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four P2NCl6 clusters and four TaCl6 clusters. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1281646
title: Materials Data on Gd2S3 by Materials Project

description: Gd2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–3.24 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.76–2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.
DOI: 10.17188/1281647
title: Materials Data on Cd6Sb5 by Materials Project

description: (Cd2Sb)3(Sb)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of three Sb ribbons oriented in the (0, 0, 1) direction and one Cd2Sb framework. In each Sb ribbon, Sb+2.40- is bonded in a linear geometry to two equivalent Sb+2.40- atoms. There are one shorter (2.49 Å) and one longer (2.64 Å) Sb–Sb bond lengths. In the Cd2Sb framework, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent Sb+2.40- atoms. The Cd–Cd bond length is 2.73 Å. There are one shorter (2.78 Å) and one longer (3.05 Å) Cd–Sb bond lengths. Sb+2.40- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms.