cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204622
title: Materials Data on Tl(FeSe)2 by Materials Project

description: Tl(FeSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Fe–Se bond lengths are 2.48 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Se atoms. All Tl–Se bond lengths are 3.42 Å. Se is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent Tl atoms.
DOI: 10.17188/1204623
title: Materials Data on La5Sn3Cl by Materials Project

description: La5Sn3Cl crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.46 Å. In the second La site, La is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent Cl atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.68 Å. Both La–Cl bond lengths are 3.06 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms. Cl is bonded to six equivalent La atoms to form face-sharing ClLa6 octahedra.
DOI: 10.17188/1204624
title: Materials Data on La5Sn3I by Materials Project

description: La5Sn3I crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent I atoms. There are a spread of La–Sn bond distances ranging from 3.30–3.73 Å. Both La–I bond lengths are 3.25 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.52 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms. I is bonded to six equivalent La atoms to form face-sharing ILa6 octahedra.
DOI: 10.17188/1204625
title: Materials Data on La5Bi3Br by Materials Project

description: La5Bi3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Bi and two equivalent Br atoms. There are a spread of La–Bi bond distances ranging from 3.36–3.61 Å. Both La–Br bond lengths are 3.18 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.51 Å. Bi is bonded in a 9-coordinate geometry to nine La atoms. Br is bonded to six equivalent La atoms to form face-sharing BrLa6 octahedra.
DOI: 10.17188/1204626
title: Materials Data on Sb2BrF15 by Materials Project

description: Sb2F11BrF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BrF4 clusters and four Sb2F11 clusters. In each BrF4 cluster, Br5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.74 Å) and two longer (1.80 Å) Br–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1204627
title: Materials Data on SbIF10 by Materials Project

description: SbF6IF4 is gamma CuTi structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of eight IF4 clusters and eight SbF6 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.90 Å) and four longer (1.94 Å) Sb–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1204628
title: Materials Data on K2ReI6 by Materials Project

description: K2ReI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–3.94 Å. Re4+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Re–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Re4+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Re4+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Re4+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Re4+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Re4+ atom. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to three K1+ and one Re4+ atom.
DOI: 10.17188/1204630
title: Materials Data on Ti2P by Materials Project

description: Ti2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are twelve inequivalent Ti sites. In the first Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.66–2.71 Å. In the third Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the fourth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.66–2.71 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the sixth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.70 Å) Ti–P bond lengths. In the eighth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the ninth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the tenth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1204631
title: Materials Data on KGaCl4 by Materials Project

description: KGaCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.91 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.19 Å) and three longer (2.21 Å) Ga–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom.
DOI: 10.17188/1204632
title: Materials Data on TbBPd3 by Materials Project

description: TbPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Pd atoms to form TbPd12 cuboctahedra that share corners with twelve equivalent TbPd12 cuboctahedra, faces with six equivalent TbPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Tb–Pd bond lengths are 3.06 Å. Pd is bonded to four equivalent Tb and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing PdTb4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.16 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent TbPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204633
title: Materials Data on Ba3P3I2 by Materials Project

description: Ba3P3I2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P+1.33- and three equivalent I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four equivalent BaP5I3 hexagonal bipyramids, corners with four PBa5P octahedra, edges with four BaP5I3 hexagonal bipyramids, and faces with three BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–115°. There are a spread of Ba–P bond distances ranging from 3.25–3.55 Å. There are two shorter (3.57 Å) and one longer (3.69 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to five P+1.33- and three I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four equivalent BaP5I3 hexagonal bipyramids, corners with four PBa5P octahedra, edges with two equivalent BaP5I3 hexagonal bipyramids, and faces with three BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–112°. There are a spread of Ba–P bond distances ranging from 3.19–3.41 Å. There are two shorter (3.53 Å) and one longer (3.69 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six P+1.33- and four I1- atoms. There are a spread of Ba–P bond distances ranging from 3.29–3.57 Å. There are a spread of Ba–I bond distances ranging from 3.63–4.17 Å. There are three inequivalent P+1.33- sites. In the first P+1.33- site, P+1.33- is bonded in a 6-coordinate geometry to six Ba2+ and two P+1.33- atoms. There are one shorter (2.15 Å) and one longer (2.17 Å) P–P bond lengths. In the second P+1.33- site, P+1.33- is bonded to five Ba2+ and one P+1.33- atom to form distorted PBa5P octahedra that share corners with four BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with six equivalent IBa5 trigonal bipyramids, edges with four PBa5P octahedra, edges with two equivalent IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 56°. In the third P+1.33- site, P+1.33- is bonded to five Ba2+ and one P+1.33- atom to form distorted PBa5P octahedra that share corners with four BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with two equivalent IBa5 trigonal bipyramids, edges with four PBa5P octahedra, edges with three equivalent IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 56°. 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 eight PBa5P octahedra, edges with five PBa5P octahedra, and edges with four equivalent IBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–45°. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1204635
title: Materials Data on Cs3BS3 by Materials Project

description: Cs3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.69 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.67 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom.
DOI: 10.17188/1204636
title: Materials Data on La2Fe2I by Materials Project

description: La2Fe2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six equivalent Fe and three equivalent I atoms. There are three shorter (3.02 Å) and three longer (3.06 Å) La–Fe bond lengths. All La–I bond lengths are 3.53 Å. Fe is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.35 Å. I is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.17188/1204637
title: Materials Data on Si3(Cl4O)2 by Materials Project

description: Cl3SiOSiCl2OSiCl3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four octachlorotrisiloxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.63 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing SiCl3O tetrahedra. The Si–O bond length is 1.63 Å. All Si–Cl bond lengths are 2.03 Å. O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1204638
title: Materials Data on Rb2WCl6 by Materials Project

description: Rb2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Rb–Cl bond lengths are 3.63 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All W–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W4+ atom.
DOI: 10.17188/1204639
title: Materials Data on Li4HN by Materials Project

description: Li4NH crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to two equivalent N3- and one H1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Li–N bond lengths. The Li–H bond length is 1.92 Å. N3- is bonded in a 8-coordinate geometry to eight equivalent Li1+ atoms. H1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1204642
title: Materials Data on Rb4SnS4 by Materials Project

description: Rb4SnS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with three equivalent SnS4 tetrahedra, edges with three equivalent RbS6 octahedra, and a faceface with one SnS4 tetrahedra. There are three shorter (3.44 Å) and three longer (3.64 Å) Rb–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent RbS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sn–S bond lengths are 2.42 Å. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share faces with four equivalent RbS6 octahedra. All Sn–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom.
DOI: 10.17188/1204643
title: Materials Data on RbGaCl4 by Materials Project

description: RbGaCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–4.00 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ga3+ atom.
DOI: 10.17188/1204644
title: Materials Data on Tb3SiBr3 by Materials Project

description: Tb3SiBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent Si and four equivalent Br atoms to form a mixture of edge and corner-sharing TbSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. Both Tb–Si bond lengths are 2.77 Å. There are two shorter (2.98 Å) and two longer (3.07 Å) Tb–Br bond lengths. Si is bonded to six equivalent Tb atoms to form edge-sharing SiTb6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.
DOI: 10.17188/1204646
title: Materials Data on Cs2WCl6 by Materials Project

description: Cs2WCl6 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 WCl6 octahedra. All Cs–Cl bond lengths are 3.75 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one W4+ atom.
DOI: 10.17188/1204647
title: Materials Data on Lu3Ge3Ir2 by Materials Project

description: Lu3Ir2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Lu–Ir bond distances ranging from 2.93–3.24 Å. There are a spread of Lu–Ge bond distances ranging from 2.99–3.20 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Ir and five Ge atoms. All Lu–Ir bond lengths are 3.04 Å. There are a spread of Lu–Ge bond distances ranging from 3.00–3.04 Å. Ir is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ir atoms.