cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275797
title: Materials Data on P4N3Cl11 by Materials Project

description: P4N3Cl11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.16 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.55 Å. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.11–3.35 Å. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom.
DOI: 10.17188/1275799
title: Materials Data on GaH13(C2N)2 by Materials Project

description: GaH13(C2N)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaH13(C2N)2 cluster. Ga3+ is bonded to three N3- and one H1+ atom to form GaHN3 tetrahedra that share corners with six CH3N tetrahedra and an edgeedge with one GaHN3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.87–2.06 Å. The Ga–H bond length is 1.56 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent GaHN3 tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaHN3 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the third C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent GaHN3 tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the fourth C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaHN3 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ga3+ and two C+2.50- atoms. In the second N3- site, N3- is bonded to two equivalent Ga3+ and two C+2.50- atoms to form edge-sharing NGa2C2 tetrahedra. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Ga3+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom.
DOI: 10.17188/1275800
title: Materials Data on SeBr by Materials Project

description: SeBr crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. Se is bonded in a distorted water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.27 Å. The Se–Br bond length is 2.42 Å. Br is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1275801
title: Materials Data on CdBiSe2Br by Materials Project

description: CdBiSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CdSe4Br2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.78 Å) and two longer (2.97 Å) Cd–Se bond lengths. Both Cd–Br bond lengths are 2.82 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1275802
title: Materials Data on RbAg2(AsSe2)3 by Materials Project

description: RbAg2(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to one Ag1+ and six Se2- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Se bond distances ranging from 2.60–3.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–3.40 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.48 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.48 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, three Ag1+, and one As3+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom.
DOI: 10.17188/1275803
title: Materials Data on Sm3CuSnSe7 by Materials Project

description: Sm3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.59 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.53 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm3+ and one Sn4+ atom.
DOI: 10.17188/1275804
title: Materials Data on DySiRu2C (SG:63) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1275805
title: Materials Data on Nd2Ni17 by Materials Project

description: Nd2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.95–3.23 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.86–3.14 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Nd and ten Ni atoms to form NiNd2Ni10 cuboctahedra that share corners with fourteen NiNd2Ni10 cuboctahedra, edges with six equivalent NiNd3Ni9 cuboctahedra, and faces with ten NiNd2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.55 Å. In the second Ni site, Ni is bonded to three Nd and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiNd3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.61 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Nd and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.68 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Nd and thirteen Ni atoms. The Ni–Ni bond length is 2.35 Å.
DOI: 10.17188/1275806
title: Materials Data on La2GeI2 (SG:164) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1275807
title: Materials Data on SrSi7N10 by Materials Project

description: SrSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.27 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.77 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms.
DOI: 10.17188/1275808
title: Materials Data on SnPSe3 by Materials Project

description: SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.92–3.23 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom.
DOI: 10.17188/1275809
title: Materials Data on B by Materials Project

description: B crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There is three shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.90 Å. In the third B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.69–2.13 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.68 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to eight equivalent B atoms.
DOI: 10.17188/1275810
title: Materials Data on TaN by Materials Project

description: TaN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–N bond lengths are 2.24 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge and corner-sharing NTa6 pentagonal pyramids.
DOI: 10.17188/1275811
title: Materials Data on Pr4Ge3 by Materials Project

description: Pr4Ge3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are three shorter (3.04 Å) and three longer (3.38 Å) Pr–Ge bond lengths. Ge is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.
DOI: 10.17188/1275812
title: Materials Data on Dy5C2I9 by Materials Project

description: Dy5C2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form distorted DyCI5 octahedra that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, an edgeedge with one DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Dy–C bond length is 2.24 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.38 Å. In the second Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form distorted DyCI5 octahedra that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, an edgeedge with one DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Dy–C bond length is 2.24 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.62 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to four C3- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.56–2.72 Å. There are a spread of Dy–I bond distances ranging from 3.13–3.57 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share corners with two DyCI5 octahedra, edges with two DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are one shorter (2.48 Å) and one longer (2.57 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.55 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.
DOI: 10.17188/1275813
title: Materials Data on ZrCr2 by Materials Project

description: ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra.
DOI: 10.17188/1275814
title: Materials Data on TlGaCl4 by Materials Project

description: TlGaCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.40–3.47 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 two equivalent Tl1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom.
DOI: 10.17188/1275815
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of thirteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275816
title: Materials Data on PrInAu2 by Materials Project

description: Au2PrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent In atoms. All Au–In bond lengths are 3.11 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1275817
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.