cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203590
title: Materials Data on Ge3PbO7 by Materials Project

description: PbGe3O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.03 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra and a cornercorner with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra and corners with two equivalent GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and corners with two equivalent GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.79–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1203591
title: Materials Data on Ge3Bi2O9 by Materials Project

description: Bi2Ge3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.19 Å) and three longer (2.73 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1203592
title: Materials Data on Ba2(Ni3B2)3 by Materials Project

description: (Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1203593
title: Materials Data on Ca2AlF7 by Materials Project

description: Ca2AlF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent AlF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–F bond distances ranging from 2.26–2.41 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF7 pentagonal bipyramids and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Al–F bond distances ranging from 1.80–1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom.
DOI: 10.17188/1203594
title: Materials Data on Ba2Si3O8 by Materials Project

description: Ba2Si3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with six SiO4 tetrahedra, edges with four equivalent BaO8 hexagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.12 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, and edges with two equivalent BaO8 hexagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1203595
title: Materials Data on Ba3Si5O13 by Materials Project

description: Ba3Si5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1203596
title: Materials Data on S3N2O5 by Materials Project

description: N2SS2O5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen sulfide molecules, and four sulfino hydrogen sulfite molecules.
DOI: 10.17188/1203597
title: Materials Data on Al4Cu2O7 by Materials Project

description: Cu2Al4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four copper molecules and one CuAl4O7 framework. In the CuAl4O7 framework, Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with twelve equivalent AlO4 tetrahedra. All Cu–O bond lengths are 2.20 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with six equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.76 Å) and one longer (1.91 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1203598
title: Materials Data on Ca3Ga4O9 by Materials Project

description: Ca3Ga4O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with eight equivalent GaO4 tetrahedra. There are two shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.88 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two equivalent OCa3Ga tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted corner-sharing OCa3Ga tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OCa2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra.
DOI: 10.17188/1203609
title: Materials Data on TlV5S8 by Materials Project

description: TlV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.27–2.63 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent TlS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.39 Å) and two longer (2.40 Å) V–S bond lengths. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with six VS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Tl–S bond distances ranging from 3.17–3.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1203610
title: Materials Data on CsSrN9 by Materials Project

description: CsSrN9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to ten N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.16–3.46 Å. Sr2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Sr–N bond distances ranging from 2.68–2.81 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Sr2+, and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.19 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Cs1+, two equivalent Sr2+, and one N+0.33- atom.
DOI: 10.17188/1203611
title: Materials Data on Ca2Os2O7 by Materials Project

description: Ca2Os2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent OsO6 octahedra, and edges with six OsO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.24–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.76 Å) Ca–O bond lengths. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.92 Å) and four longer (1.96 Å) Os–O bond length. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent OsO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is four shorter (1.96 Å) and two longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Os5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Os5+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OCa3Os tetrahedra.
DOI: 10.17188/1203612
title: Materials Data on Mo3S3Br by Materials Project

description: Mo3S3Br crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.33+ is bonded to four equivalent S2- and one Br1- atom to form a mixture of edge and corner-sharing MoS4Br square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. The Mo–Br bond length is 2.65 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Mo+2.33+ atoms. Br1- is bonded in a 6-coordinate geometry to three equivalent Mo+2.33+ atoms.
DOI: 10.17188/1203613
title: Materials Data on ZrPb3F10 by Materials Project

description: ZrPb3F10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.58–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.65 Å) Pb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms.
DOI: 10.17188/1203614
title: Materials Data on InTeI by Materials Project

description: InTeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeI sheet oriented in the (0, 0, 1) direction. In3+ is bonded to three equivalent Te2- and one I1- atom to form a mixture of corner and edge-sharing InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.84–2.90 Å. The In–I bond length is 2.76 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. I1- is bonded in a distorted single-bond geometry to one In3+ atom.
DOI: 10.17188/1203615
title: Materials Data on InTeBr by Materials Project

description: InTeBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeBr sheet oriented in the (1, 0, 0) direction. In3+ is bonded to three equivalent Te2- and one Br1- atom to form a mixture of distorted edge and corner-sharing InTe3Br tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.89 Å. The In–Br bond length is 2.57 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. Br1- is bonded in a distorted single-bond geometry to one In3+ atom.
DOI: 10.17188/1203616
title: Materials Data on Tl2SnSe3 by Materials Project

description: Tl2SnSe3 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 10-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.87 Å. Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn4+ atom.