cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203058
title: Materials Data on Li6MgBr8 by Materials Project

description: Li6MgBr8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with eight equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–Br bond lengths are 2.77 Å. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share edges with twelve equivalent LiBr6 octahedra. All Mg–Br bond lengths are 2.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent BrLi6 octahedra and edges with twelve equivalent BrLi4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form BrLi4Mg square pyramids that share corners with nine equivalent BrLi4Mg square pyramids, edges with four equivalent BrLi6 octahedra, and edges with four equivalent BrLi4Mg square pyramids.
DOI: 10.17188/1203059
title: Materials Data on Li2MgBr4 by Materials Project

description: Li2MgBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MgBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.77 Å) and two longer (2.79 Å) Li–Br bond lengths. Mg2+ is bonded to six Br1- atoms to form MgBr6 octahedra that share edges with two equivalent MgBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.69 Å) and four longer (2.70 Å) Mg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form a mixture of corner and edge-sharing BrLi4Mg square pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1203060
title: Materials Data on BiTePd by Materials Project

description: PdBiTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded to three equivalent Bi and three equivalent Te atoms to form PdBi3Te3 octahedra that share corners with twelve equivalent PdBi3Te3 octahedra, corners with three equivalent BiTePd3 trigonal pyramids, and corners with three equivalent TeBiPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pd–Bi bond lengths are 2.82 Å. All Pd–Te bond lengths are 2.77 Å. Bi is bonded to three equivalent Pd and one Te atom to form BiTePd3 trigonal pyramids that share corners with three equivalent PdBi3Te3 octahedra, corners with six equivalent BiTePd3 trigonal pyramids, and corners with nine equivalent TeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 3.03 Å. Te is bonded to three equivalent Pd and one Bi atom to form TeBiPd3 trigonal pyramids that share corners with three equivalent PdBi3Te3 octahedra, corners with six equivalent TeBiPd3 trigonal pyramids, and corners with nine equivalent BiTePd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1203061
title: Materials Data on Tl2AgI3 by Materials Project

description: AgTl2I3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent I1- atoms to form face-sharing AgI6 octahedra. All Ag–I bond lengths are 3.16 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted face-sharing AgI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.92 Å) Ag–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.45–4.03 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ag1+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in an octahedral geometry to six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to two Ag1+ and five equivalent Tl1+ atoms.
DOI: 10.17188/1203062
title: Materials Data on Ca14Si19 by Materials Project

description: Ca14Si19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.97–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.90–3.15 Å. In the third Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in an octahedral geometry to six equivalent Si+1.47- atoms. All Ca–Si bond lengths are 3.23 Å. There are five inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two Si+1.47- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Si+1.47- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.47- site, Si+1.47- is bonded in a 10-coordinate geometry to seven Ca2+ and three equivalent Si+1.47- atoms. In the fourth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three Si+1.47- atoms. The Si–Si bond length is 2.39 Å. In the fifth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three equivalent Si+1.47- atoms.
DOI: 10.17188/1203063
title: Materials Data on P2S3 by Materials Project

description: P2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2S3 clusters. there are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.93–2.12 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P3+ atom.
DOI: 10.17188/1203064
title: Materials Data on CaThBr6 by Materials Project

description: CaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two CaThBr6 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.85–3.19 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.93–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Th4+ atom.
DOI: 10.17188/1203065
title: Materials Data on SrThBr6 by Materials Project

description: SrThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two SrThBr6 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.00–3.26 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.95–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Th4+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sr2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Th4+ atom.
DOI: 10.17188/1203067
title: Materials Data on Rb3IO by Materials Project

description: Rb3OI is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 4.03–4.13 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Rb–O bond lengths are 2.74 Å. There are two shorter (4.03 Å) and two longer (4.14 Å) Rb–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight IRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with nine IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with twelve IRb12 cuboctahedra, faces with six equivalent IRb12 cuboctahedra, and faces with eight ORb6 octahedra.
DOI: 10.17188/1203068
title: Materials Data on P4SeO6 by Materials Project

description: P4SeO6 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4SeO6 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.69 Å. In the second P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the third P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (1.70 Å) P–O bond length. In the fourth P+3.50+ site, P+3.50+ is bonded in a distorted tetrahedral geometry to one Se2- and three O2- atoms. The P–Se bond length is 2.06 Å. There is one shorter (1.62 Å) and two longer (1.63 Å) P–O bond length. Se2- is bonded in a single-bond geometry to one P+3.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms.
DOI: 10.17188/1203069
title: Materials Data on K2GeSe4 by Materials Project

description: K2GeSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.89 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.30–2.48 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Se+1.50- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ge4+, and one Se+1.50- atom. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded to four K1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeK4Ge trigonal bipyramids.
DOI: 10.17188/1203070
title: Materials Data on Li5Br2N by Materials Project

description: Li5NBr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three equivalent Br1- atoms. The Li–N bond length is 1.94 Å. There are two shorter (2.68 Å) and one longer (2.78 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.96 Å. N3- is bonded to six Li1+ atoms to form corner-sharing NLi6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.
DOI: 10.17188/1203071
title: Materials Data on MnWN2 by Materials Project

description: MnWN2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W4+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent MnN4 tetrahedra, edges with six equivalent WN6 octahedra, and edges with three equivalent MnN4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.34 Å) W–N bond lengths. Mn2+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with six equivalent WN6 octahedra, corners with six equivalent MnN4 tetrahedra, and edges with three equivalent WN6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There is three shorter (1.81 Å) and one longer (2.01 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ and three equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent W4+ and one Mn2+ atom.
DOI: 10.17188/1203072
title: Materials Data on TaI2O by Materials Project

description: TaOI2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TaOI2 sheets oriented in the (1, 0, 0) direction. Ta4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. Both Ta–O bond lengths are 1.95 Å. There are two shorter (2.79 Å) and two longer (2.91 Å) Ta–I bond lengths. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms.
DOI: 10.17188/1203073
title: Materials Data on B2AsCl2 by Materials Project

description: B2AsCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two B2AsCl2 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one As2+ and one Cl1- atom. The B–As bond length is 2.13 Å. The B–Cl bond length is 1.76 Å. In the second B site, B is bonded in a single-bond geometry to two As2+ and one Cl1- atom. There are one shorter (2.18 Å) and one longer (2.19 Å) B–As bond lengths. The B–Cl bond length is 1.75 Å. In the third B site, B is bonded in a single-bond geometry to two As2+ and one Cl1- atom. Both B–As bond lengths are 2.18 Å. The B–Cl bond length is 1.76 Å. In the fourth B site, B is bonded in a single-bond geometry to one As2+ and one Cl1- atom. The B–As bond length is 2.13 Å. The B–Cl bond length is 1.76 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a 3-coordinate geometry to three B atoms. In the second As2+ site, As2+ is bonded in a 3-coordinate geometry to three B atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1203074
title: Materials Data on UAl3Ni2 by Materials Project

description: UNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All U–Ni bond lengths are 2.97 Å. Ni is bonded in a 12-coordinate geometry to three equivalent U and six equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. Al is bonded in a 12-coordinate geometry to four equivalent Ni atoms.
DOI: 10.17188/1203075
title: Materials Data on ThTl3F7 by Materials Project

description: ThTl3F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.55 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.43–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.14 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Th4+ and two Tl1+ atoms to form distorted FTh2Tl2 tetrahedra that share corners with four FTl6 octahedra, corners with two equivalent FTh2Tl2 tetrahedra, an edgeedge with one FTl6 octahedra, and an edgeedge with one FTh2Tl2 tetrahedra. The corner-sharing octahedra tilt angles range from 12–61°. In the second F1- site, F1- is bonded to six Tl1+ atoms to form FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra, edges with two equivalent FTl6 octahedra, edges with two equivalent FTh2Tl2 tetrahedra, and faces with two equivalent FTl6 octahedra. In the third F1- site, F1- is bonded to six Tl1+ atoms to form distorted FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra and faces with two equivalent FTl6 octahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ and two Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Th4+ and three Tl1+ atoms.
DOI: 10.17188/1203076
title: Materials Data on P3BrCl14 by Materials Project

description: PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.
DOI: 10.17188/1203117
title: Materials Data on Tl2GeTe3 by Materials Project

description: Tl2GeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and seven Te2- atoms. The Tl–Tl bond length is 3.62 Å. There are a spread of Tl–Te bond distances ranging from 3.27–4.29 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. The Tl–Tl bond length is 3.60 Å. There are a spread of Tl–Te bond distances ranging from 3.43–3.84 Å. Ge4+ is bonded to four Te2- atoms to form edge-sharing GeTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.63–2.70 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tl1+, one Ge4+, and one Te2- atom. The Te–Te bond length is 3.49 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+, two equivalent Ge4+, and two equivalent Te2- atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent Ge4+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Tl1+ and one Ge4+ atom.