cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278143
title: Materials Data on BaTbF6 by Materials Project

description: BaTbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.01 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.44 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Tb4+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tb4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tb4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Tb4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Tb4+ atom.
DOI: 10.17188/1278144
title: Materials Data on NaSn4(PO4)3 by Materials Project

description: NaSn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.94 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1278146
title: Materials Data on Rb2FeC5N6O by Materials Project

description: Rb2FeC5N6O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.16–3.65 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.11–3.61 Å. The Rb–O bond length is 3.26 Å. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is three shorter (1.92 Å) and two longer (1.93 Å) Fe–C bond length. The Fe–N bond length is 1.66 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+ and one C+3.20+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N3- atom.
DOI: 10.17188/1278147
title: Materials Data on BaLaNiRuO6 by Materials Project

description: BaLaNiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ru–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. All Ni–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom.
DOI: 10.17188/1278148
title: Materials Data on UVAgO6 by Materials Project

description: UVAgO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–1.97 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U6+, two equivalent V5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U6+, one V5+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom.
DOI: 10.17188/1278149
title: Materials Data on ErNiSn by Materials Project

description: ErNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Er–Ni bond distances ranging from 3.04–3.29 Å. There are a spread of Er–Sn bond distances ranging from 3.10–3.23 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.59–2.79 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ni atoms.
DOI: 10.17188/1278150
title: Materials Data on NdFeAsO by Materials Project

description: NdFeAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Nd–As bond lengths are 3.38 Å. All Nd–O bond lengths are 2.35 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.62 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1278151
title: Materials Data on Rb2Cr2As2O9 by Materials Project

description: Rb2Cr2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.14 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cr3+, and one As5+ atom.
DOI: 10.17188/1278152
title: Materials Data on Cu2SbO5 by Materials Project

description: CuO2CuSbO3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one copper(ii) hydroxide molecule and one CuSbO3 cluster. In the CuSbO3 cluster, Cu+2.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. Sb5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.98 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sb5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.50+ and one Sb5+ atom.
DOI: 10.17188/1278153
title: Materials Data on Nb6Co7 by Materials Project

description: Co7Nb6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and three equivalent Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.71–2.92 Å. All Nb–Co bond lengths are 2.74 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and three equivalent Co atoms. All Nb–Nb bond lengths are 2.87 Å. All Nb–Co bond lengths are 2.46 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to seven Nb and six equivalent Co atoms. The Nb–Nb bond length is 3.36 Å. All Nb–Co bond lengths are 3.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Nb and five Co atoms. There are a spread of Co–Co bond distances ranging from 2.27–2.64 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Co atoms.
DOI: 10.17188/1278154
title: Materials Data on TmInCu2 by Materials Project

description: TmCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Tm–Cu bond lengths are 2.85 Å. All Tm–In bond lengths are 3.29 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Cu atoms.
DOI: 10.17188/1278156
title: Materials Data on Mn2NiO4 by Materials Project

description: NiMn2O4 is Spinel structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the second O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids.
DOI: 10.17188/1278157
title: Materials Data on Ca2ZnSi2O7 by Materials Project

description: Ca2ZnSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.77 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Zn–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1278159
title: Materials Data on FeSNO by Materials Project

description: FeNSO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeNSO clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. All Fe–S bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are two shorter (2.38 Å) and one longer (2.39 Å) Fe–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1278161
title: Materials Data on CsDy(MoO4)2 (SG:13) 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: 10.17188/1278164
title: Materials Data on MnTePd by Materials Project

description: PdMnTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Te atoms. All Mn–Pd bond lengths are 3.18 Å. All Mn–Te bond lengths are 2.75 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Te atoms. All Pd–Te bond lengths are 2.75 Å. Te is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Pd atoms.
DOI: 10.17188/1278165
title: Materials Data on HgPt by Materials Project

description: PtHg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2- is bonded to four equivalent Pt2- and eight equivalent Hg2+ atoms to form a mixture of distorted edge, corner, and face-sharing PtHg8Pt4 cuboctahedra. All Pt–Pt bond lengths are 3.02 Å. All Pt–Hg bond lengths are 2.92 Å. Hg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1278166
title: Materials Data on UGa5Ir by Materials Project

description: UIrGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form distorted UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.07 Å) U–Ga bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ir, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded to four equivalent U and eight equivalent Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra.
DOI: 10.17188/1278167
title: Materials Data on CuTe by Materials Project

description: CuTe is Halite, Rock Salt-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–Te bond distances ranging from 2.72–2.77 Å. Te2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge and corner-sharing TeCu6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.