cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199478
title: Materials Data on MoPCl9 by Materials Project

description: MoCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.34–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.
DOI: 10.17188/1199479
title: Materials Data on BClF6 by Materials Project

description: BClF6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two BClF6 clusters. B is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.38 Å) and two longer (1.47 Å) B–F bond length. Cl is bonded in a distorted square co-planar geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.62–2.22 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B and one Cl atom. In the fifth F site, F is bonded in a single-bond geometry to one B atom. In the sixth F site, F is bonded in a single-bond geometry to one B and one Cl atom.
DOI: 10.17188/1199480
title: Materials Data on Rb2AgI3 by Materials Project

description: Rb2AgI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven I1- atoms to form distorted RbI7 pentagonal bipyramids that share corners with seven RbI7 pentagonal bipyramids, edges with seven RbI7 pentagonal bipyramids, edges with four equivalent AgI4 tetrahedra, and faces with two equivalent RbI7 pentagonal bipyramids. There are a spread of Rb–I bond distances ranging from 3.75–3.86 Å. In the second Rb1+ site, Rb1+ is bonded to seven I1- atoms to form distorted RbI7 pentagonal bipyramids that share corners with three equivalent RbI7 pentagonal bipyramids, corners with four equivalent AgI4 tetrahedra, edges with eleven RbI7 pentagonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–4.03 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent RbI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven RbI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing IRb5Ag octahedra. The corner-sharing octahedral tilt angles are 24°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1199481
title: Materials Data on In(IO3)3 by Materials Project

description: In(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1199482
title: Materials Data on SbIF5 by Materials Project

description: SbF6Sb3(IF7)2(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four Sb3(IF7)2 clusters, and four SbF6 clusters. In each Sb3(IF7)2 cluster, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (1.97 Å) and two longer (2.27 Å) Sb–F bond lengths. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.01 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.66 Å. In the second I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.65 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one I atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. 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 single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb and one I atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. 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 single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1199483
title: Materials Data on TlBrO4 by Materials Project

description: TlBrO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hypobromous acid;trihydrate molecules and four thallium molecules.
DOI: 10.17188/1199484
title: Materials Data on Cs2TeBr6 by Materials Project

description: Cs2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Te–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Te4+ atom.
DOI: 10.17188/1199485
title: Materials Data on Cs2PtCl6 by Materials Project

description: Cs2PtCl6 crystallizes in the cubic Fm-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 four equivalent PtCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. Pt4+ is bonded to six equivalent Cl1- atoms to form PtCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Pt–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pt4+ atom.
DOI: 10.17188/1199486
title: Materials Data on Hg(IO3)2 by Materials Project

description: Hg(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.60 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.71 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.79 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.66 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.64 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded to six O2- atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms.
DOI: 10.17188/1199489
title: Materials Data on Li3N by Materials Project

description: Li3N is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.06 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four equivalent N3- atoms. There are one shorter (2.07 Å) and three longer (2.33 Å) Li–N bond lengths. N3- is bonded in a 5-coordinate geometry to eleven Li1+ atoms.
DOI: 10.17188/1199490
title: Materials Data on Nb3Se12I by Materials Project

description: (NbSe4)3I crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.60 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.36 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Nb+4.33+, one Se1-, and two equivalent I1- atoms. Both Se–I bond lengths are 4.06 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.39 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.
DOI: 10.17188/1199491
title: Materials Data on K2TeBr6 by Materials Project

description: K2TeBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.56 Å) and four longer (3.85 Å) K–Br bond lengths. Te4+ is bonded in an octahedral geometry to six Br1- atoms. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrK4Te square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Te4+ atom.
DOI: 10.17188/1199492
title: Materials Data on SbCl4F by Materials Project

description: SbCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl4F clusters. Sb5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.33 Å) and one longer (2.34 Å) Sb–Cl bond lengths. There are one shorter (2.14 Å) and one longer (2.15 Å) Sb–F bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1199493
title: Materials Data on NbBiO4 by Materials Project

description: BiNbO4 is Brookite-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.
DOI: 10.17188/1199494
title: Materials Data on Sc4NCl6 by Materials Project

description: Sc4NCl6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of corner and edge-sharing ScN2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–N bond lengths are 2.31 Å. There are two shorter (2.57 Å) and two longer (2.62 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–N bond length is 2.22 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.79 Å. N3- is bonded to six Sc+2.25+ atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.
DOI: 10.17188/1199495
title: Materials Data on TlFeI3 by Materials Project

description: TlFeI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six I1- atoms to form edge-sharing FeI6 octahedra. There are a spread of Fe–I bond distances ranging from 2.61–2.69 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–3.89 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.
DOI: 10.17188/1199496
title: Materials Data on Li2ZnCl4 by Materials Project

description: Li2ZnCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent LiCl6 octahedra, corners with two equivalent ZnCl4 tetrahedra, edges with four LiCl6 octahedra, and edges with two equivalent ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Li–Cl bond distances ranging from 2.56–2.64 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with eight LiCl6 octahedra, corners with four equivalent ZnCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and an edgeedge with one ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–Cl bond distances ranging from 2.55–2.75 Å. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with six LiCl6 octahedra and edges with three LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing ClLi3Zn trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.
DOI: 10.17188/1199497
title: Materials Data on InSn2I5 by Materials Project

description: InSn2I5 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four indium, elemental molecules and two Sn2I5 sheets oriented in the (0, 0, 1) direction. In each Sn2I5 sheet, Sn2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.03 Å) and two longer (3.31 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to four equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1199498
title: Materials Data on Hg3(SCl)2 by Materials Project

description: Hg3S2Cl2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Cl bond lengths are 2.95 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1199499
title: Materials Data on Sb4Cl2O5 by Materials Project

description: Sb4O5Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb4O5Cl2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. The Sb–Cl bond length is 2.91 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.94–2.48 Å. The Sb–Cl bond length is 3.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. Cl1- is bonded in a 2-coordinate geometry to two Sb3+ atoms.
DOI: 10.17188/1199500
title: Materials Data on Ge19(PI)4 by Materials Project

description: Ge19P4(I)4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one Ge19P4 framework. In the Ge19P4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three Ge and one P atom to form distorted GeGe3P tetrahedra that share corners with two equivalent PGe4 tetrahedra and corners with ten GeGe3P tetrahedra. There are a spread of Ge–Ge bond distances ranging from 2.49–2.54 Å. The Ge–P bond length is 2.45 Å. In the second Ge site, Ge is bonded to three equivalent Ge and one P atom to form distorted GeGe3P tetrahedra that share corners with three equivalent PGe4 tetrahedra and corners with nine GeGe3P tetrahedra. The Ge–P bond length is 2.41 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent PGe4 tetrahedra and corners with eight GeGe3P tetrahedra. P is bonded to four Ge atoms to form PGe4 tetrahedra that share corners with twelve GeGe3P tetrahedra.
DOI: 10.17188/1199501
title: Materials Data on LiYb2Cl5 by Materials Project

description: LiYb2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.72–3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Yb2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Yb2+ atoms to form distorted edge-sharing ClYb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Yb2+ atoms.
DOI: 10.17188/1199502
title: Materials Data on Cs2PbCl6 by Materials Project

description: Cs2PbCl6 crystallizes in the cubic Fm-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 four equivalent PbCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Pb4+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Pb–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pb4+ atom.