cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274471
title: Materials Data on BPBr2NCl3 by Materials Project

description: BPNBr2Cl3 is Tetraauricupride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four BPNBr2Cl3 clusters. B3+ is bonded to two equivalent N3- and two equivalent Br1- atoms to form BBr2N2 tetrahedra that share corners with two equivalent PNCl3 tetrahedra and an edgeedge with one BBr2N2 tetrahedra. Both B–N bond lengths are 1.56 Å. Both B–Br bond lengths are 2.03 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share corners with two equivalent BBr2N2 tetrahedra. The P–N bond length is 1.57 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a distorted T-shaped geometry to two equivalent B3+ and one P5+ atom. Br1- is bonded in a single-bond geometry to one B3+ atom. There are two 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.
DOI: 10.17188/1274472
title: Materials Data on K3Bi by Materials Project

description: K3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing KK4Bi4 tetrahedra. All K–K bond lengths are 3.78 Å. All K–Bi bond lengths are 3.78 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1274473
title: Materials Data on TlInSe2 by Materials Project

description: TlInSe2 is I4/mcm-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent Se2- atoms to form edge-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. In3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.47 Å. Se2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and four equivalent In3+ atoms.
DOI: 10.17188/1274474
title: Materials Data on Tm3(CuGe)4 by Materials Project

description: Tm3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Tm–Cu bond lengths. There are two shorter (2.97 Å) and four longer (3.02 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. There are four shorter (2.91 Å) and two longer (2.98 Å) Tm–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.46–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1274475
title: Materials Data on In3SnI5 by Materials Project

description: In3SnI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.50–3.72 Å. In the second In1+ site, In1+ is bonded in a 7-coordinate geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 3.37–3.53 Å. In the third In1+ site, In1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of In–I bond distances ranging from 3.43–3.64 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.43 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five In1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two In1+ and two equivalent Sn2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom.
DOI: 10.17188/1274476
title: Materials Data on LiBH2 by Materials Project

description: LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.
DOI: 10.17188/1274477
title: Materials Data on Cu5Sn4 by Materials Project

description: Cu5Sn4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.64–2.75 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.77 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.71 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.81 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are one shorter (2.60 Å) and one longer (2.67 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.74–2.87 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.66–2.73 Å. There are a spread of Cu–Sn bond distances ranging from 2.65–2.78 Å. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.55 Å) and one longer (2.59 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.66–2.89 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.91 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. The Cu–Cu bond length is 2.59 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.94 Å. In the eighth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.71–2.87 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms.
DOI: 10.17188/1274478
title: Materials Data on Sr2SnSe5 by Materials Project

description: Sr2SnSe5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.18–3.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form distorted corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to five Se+1.60- atoms to form SnSe5 square pyramids that share a cornercorner with one SnSe4 tetrahedra and an edgeedge with one SnSe5 square pyramid. There are a spread of Sn–Se bond distances ranging from 2.58–3.06 Å. There are twelve inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Sr2+ and one Sn4+ atom. In the second Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.45 Å. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.48 Å. In the fifth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the seventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the tenth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the eleventh Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the twelfth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids.
DOI: 10.17188/1274479
title: Materials Data on SrHg2 by Materials Project

description: SrHg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.48–3.66 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.25 Å.
DOI: 10.17188/1274480
title: Materials Data on PrMg2Ni9 by Materials Project

description: PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.
DOI: 10.17188/1274481
title: Materials Data on Bi2Pt by Materials Project

description: Bi2Pt is Hydrophilite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing PtBi6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Pt–Bi bond distances ranging from 2.79–2.83 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms. In the second Bi1+ site, Bi1+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1274482
title: Materials Data on CuB2(CN)8 by Materials Project

description: (B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two 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 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.
DOI: 10.17188/1274483
title: Materials Data on P4C2Se3N2 by Materials Project

description: C2P4N2Se3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 3,6-dicyano-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. In the second C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the second P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P5+ atoms.
DOI: 10.17188/1274484
title: Materials Data on BaI2 by Materials Project

description: BaI2 crystallizes in the hexagonal P-62m 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 I1- atoms. There are six shorter (3.55 Å) and three longer (3.79 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.50 Å) and six longer (3.85 Å) Ba–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent IBa4 tetrahedra, corners with ten equivalent IBa5 trigonal bipyramids, edges with six equivalent IBa4 tetrahedra, and edges with six equivalent IBa5 trigonal bipyramids. In the second I1- site, I1- is bonded to four Ba2+ atoms to form distorted IBa4 tetrahedra that share corners with ten equivalent IBa4 tetrahedra, corners with six equivalent IBa5 trigonal bipyramids, edges with two equivalent IBa4 tetrahedra, and edges with six equivalent IBa5 trigonal bipyramids.
DOI: 10.17188/1274485
title: Materials Data on YbInAu2 by Materials Project

description: YbInAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent In atoms. All Au–In bond lengths are 3.04 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1274486
title: Materials Data on LaInRh by Materials Project

description: LaRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are one shorter (3.09 Å) and four longer (3.13 Å) La–Rh bond lengths. There are two shorter (3.36 Å) and four longer (3.43 Å) La–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent La and six equivalent In atoms. All Rh–In bond lengths are 2.85 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent In atoms. All Rh–In bond lengths are 2.90 Å. In is bonded in a 4-coordinate geometry to six equivalent La and four Rh atoms.
DOI: 10.17188/1274488
title: Materials Data on Dy2B4C by Materials Project

description: Dy2B4C crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to six equivalent B and two equivalent C atoms. There are four shorter (2.74 Å) and two longer (2.98 Å) Dy–B bond lengths. Both Dy–C bond lengths are 2.41 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to six equivalent Dy and three B atoms. There is one shorter (1.77 Å) and two longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a single-bond geometry to two equivalent B and one C atom. The B–C bond length is 1.49 Å. C is bonded to four equivalent Dy and two equivalent B atoms to form distorted edge-sharing CDy4B2 octahedra.
DOI: 10.17188/1274489
title: Materials Data on Na2SnSe3 by Materials Project

description: Na2SnSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with three equivalent SnSe4 tetrahedra, corners with six equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, edges with two equivalent SnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Na–Se bond distances ranging from 2.98–3.27 Å. In the second Na1+ site, Na1+ is bonded to five Se2- atoms to form NaSe5 trigonal bipyramids that share corners with six equivalent NaSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, edges with two equivalent SnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–89°. There are a spread of Na–Se bond distances ranging from 3.02–3.20 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent NaSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–68°. There are a spread of Sn–Se bond distances ranging from 2.52–2.62 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form distorted SeNa5Sn pentagonal pyramids that share corners with two equivalent SeNa5Sn pentagonal pyramids, corners with four equivalent SeNa4Sn trigonal bipyramids, corners with three equivalent SeNa2Sn2 trigonal pyramids, edges with three equivalent SeNa5Sn pentagonal pyramids, edges with three equivalent SeNa4Sn trigonal bipyramids, and edges with two equivalent SeNa2Sn2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Na1+ and one Sn4+ atom to form distorted SeNa4Sn trigonal bipyramids that share corners with four equivalent SeNa5Sn pentagonal pyramids, corners with two equivalent SeNa4Sn trigonal bipyramids, corners with four equivalent SeNa2Sn2 trigonal pyramids, edges with three equivalent SeNa5Sn pentagonal pyramids, edges with two equivalent SeNa4Sn trigonal bipyramids, and an edgeedge with one SeNa2Sn2 trigonal pyramid. In the third Se2- site, Se2- is bonded to two Na1+ and two equivalent Sn4+ atoms to form distorted SeNa2Sn2 trigonal pyramids that share corners with three equivalent SeNa5Sn pentagonal pyramids, corners with four equivalent SeNa4Sn trigonal bipyramids, corners with two equivalent SeNa2Sn2 trigonal pyramids, edges with two equivalent SeNa5Sn pentagonal pyramids, and an edgeedge with one SeNa4Sn trigonal bipyramid.
DOI: 10.17188/1274490
title: Materials Data on CsCdCl3 by Materials Project

description: CsCdCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent CdCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share corners with six equivalent CdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Cl bond lengths are 2.66 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.