cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201392
title: Materials Data on KAuCl4 by Materials Project

description: KAuCl4 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.76 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Au3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Au3+ atom.
DOI: 10.17188/1201393
title: Materials Data on GdBr3 by Materials Project

description: GdBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdBr3 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to six Br1- atoms to form edge-sharing GdBr6 octahedra. All Gd–Br bond lengths are 2.85 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms.
DOI: 10.17188/1201394
title: Materials Data on B10(Pb2O7)3 by Materials Project

description: B10(Pb2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.51 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms.
DOI: 10.17188/1201395
title: Materials Data on KTh6F25 by Materials Project

description: KTh6F25 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.19 Å) and six longer (3.24 Å) K–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.55 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Th4+ atoms.
DOI: 10.17188/1201396
title: Materials Data on Be2TlF5 by Materials Project

description: Be2TlF5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–2.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.98 Å) and two longer (3.00 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1201397
title: Materials Data on Si3Cl8 by Materials Project

description: Si3Cl8 is Tungsten structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight 50350-62-4 molecules and eight tetrachlorosilane molecules.
DOI: 10.17188/1201398
title: Materials Data on DyB4 by Materials Project

description: DyB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Dy–B bond distances ranging from 2.73–3.07 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Dy and five B atoms. There is one shorter (1.63 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Dy and five B atoms. There is one shorter (1.72 Å) and two longer (1.81 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Dy and three B atoms. The B–B bond length is 1.75 Å.
DOI: 10.17188/1201399
title: Materials Data on Zr9S2 by Materials Project

description: Zr9S2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.67 Å. In the third Zr site, Zr is bonded in a bent 150 degrees geometry to one Zr and two equivalent S atoms. The Zr–Zr bond length is 3.14 Å. Both Zr–S bond lengths are 2.73 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Zr atoms. All Zr–Zr bond lengths are 3.02 Å. In the fifth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zr and two equivalent S atoms. Both Zr–S bond lengths are 2.60 Å. S is bonded in a 8-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1201400
title: Materials Data on CsBe2F5 by Materials Project

description: CsBe2F5 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent BeF4 tetrahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent BeF4 tetrahedra. There are six shorter (3.29 Å) and six longer (3.49 Å) Cs–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent BeF4 tetrahedra, and a faceface with one CsF12 cuboctahedra. There is one shorter (1.50 Å) and three longer (1.59 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1201401
title: Materials Data on RbIO3 by Materials Project

description: RbO3I crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.56 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1201402
title: Materials Data on SnI2 by Materials Project

description: SnI2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnI2 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six I1- atoms to form SnI6 octahedra that share corners with four equivalent SnI5 square pyramids and edges with two equivalent SnI6 octahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to five I1- atoms to form SnI5 square pyramids that share corners with two equivalent SnI6 octahedra and edges with four equivalent SnI5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–I bond distances ranging from 3.04–3.27 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1201403
title: Materials Data on In4Bi2S9 by Materials Project

description: In4Bi2S9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–S bond distances ranging from 2.55–2.88 Å. In the third In3+ site, In3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.24 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.97 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fifth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two In3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1201404
title: Materials Data on Na4As2O7 by Materials Project

description: Na4As2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with five equivalent NaO5 trigonal bipyramids. There is three shorter (1.70 Å) and one longer (1.84 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom.
DOI: 10.17188/1201405
title: Materials Data on Cd(NO3)2 by Materials Project

description: Cd(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.43 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. There are four 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. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom.
DOI: 10.17188/1201406
title: Materials Data on AuSeBr by Materials Project

description: AuSeBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Au–Se bond lengths. In the second Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Au–Se bond lengths are 2.50 Å. Both Au–Br bond lengths are 2.52 Å. Se2- is bonded in a 5-coordinate geometry to three Au3+ and two equivalent Br1- atoms. There are one shorter (3.61 Å) and one longer (3.69 Å) Se–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to one Au3+ and two equivalent Se2- atoms.
DOI: 10.17188/1201407
title: Materials Data on NdPt2 by Materials Project

description: NdPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Nd–Pt bond lengths are 3.24 Å. Pt is bonded to six equivalent Nd and six equivalent Pt atoms to form a mixture of edge, face, and corner-sharing PtNd6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å.
DOI: 10.17188/1201409
title: Materials Data on B9H8S by Materials Project

description: BHB8H7S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and two B8H7S clusters. In each B8H7S cluster, there are eight inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to five B+0.33- and one S1- atom. There are a spread of B–B bond distances ranging from 1.70–1.95 Å. The B–S bond length is 1.94 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–H bond length is 1.20 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two B+0.33-, one H+0.50+, and one S1- atom. The B–B bond length is 1.92 Å. The B–H bond length is 1.19 Å. The B–S bond length is 1.92 Å. In the seventh B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four B+0.33-, one H+0.50+, and one S1- atom. The B–B bond length is 1.91 Å. The B–H bond length is 1.19 Å. The B–S bond length is 1.93 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 2-coordinate geometry to two B+0.33-, one H+0.50+, and one S1- atom. The B–H bond length is 1.19 Å. The B–S bond length is 1.92 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. S1- is bonded in a 4-coordinate geometry to four B+0.33- atoms.
DOI: 10.17188/1201410
title: Materials Data on TlCl2 by Materials Project

description: TlTlCl4 is Iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four thallium molecules and four TlCl4 clusters. In each TlCl4 cluster, Tl is bonded in a tetrahedral geometry to four equivalent Cl atoms. All Tl–Cl bond lengths are 2.49 Å. Cl is bonded in a single-bond geometry to one Tl atom.
DOI: 10.17188/1201411
title: Materials Data on K2MgCl4 by Materials Project

description: K2MgCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm 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 3.12–3.55 Å. Mg2+ is bonded to six Cl1- atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Cl1- site, Cl1- is bonded to five equivalent K1+ and one Mg2+ atom to form distorted ClK5Mg octahedra that share corners with seventeen ClK4Mg2 octahedra, edges with eight equivalent ClK5Mg octahedra, and faces with four equivalent ClK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.