cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192780
title: Materials Data on Ba(DyTe2)2 by Materials Project

description: Ba(DyTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.75 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.14 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.13 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Dy3+ atoms.
DOI: 10.17188/1192781
title: Materials Data on Ba(ErTe2)2 by Materials Project

description: Ba(ErTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.74 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.13 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.11 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Er3+ atoms.
DOI: 10.17188/1192782
title: Materials Data on RbHo2Cu3S5 by Materials Project

description: RbHo2Cu3S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.48 Å. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent HoS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ho–S bond distances ranging from 2.67–2.80 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–S bond distances ranging from 2.35–2.49 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent HoS6 octahedra. There are two shorter (2.28 Å) and two longer (2.61 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, three equivalent Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SRbHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Ho3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Ho3+, and three Cu1+ atoms.
DOI: 10.17188/1192783
title: Materials Data on Zr3Te by Materials Project

description: Zr3Te crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.05 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.12 Å. In the third Zr site, Zr is bonded to four equivalent Te atoms to form a mixture of distorted corner and edge-sharing ZrTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.93–2.98 Å. Te is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1192784
title: Materials Data on Nd2(ZnGe2)3 by Materials Project

description: Nd2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.42 Å) Nd–Zn bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.20 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.35 Å) Nd–Zn bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.21 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to four Nd and four Ge atoms to form a mixture of distorted edge and face-sharing ZnNd4Ge4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.68 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Nd and five Zn atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two Nd, one Zn, and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Nd and four equivalent Zn atoms.
DOI: 10.17188/1192785
title: Materials Data on Na2SiF6 by Materials Project

description: Na2SiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent SiF6 octahedra, an edgeedge with one SiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is three shorter (1.72 Å) and three longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Si4+ atom.
DOI: 10.17188/1192786
title: Materials Data on BeO by Materials Project

description: BeO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.82 Å. O2- is bonded to six equivalent Be2+ atoms to form a mixture of edge and corner-sharing OBe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192788
title: Materials Data on MgNi2P by Materials Project

description: MgNi2P crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to ten equivalent Ni and three equivalent P atoms. There are a spread of Mg–Ni bond distances ranging from 2.67–3.09 Å. There are a spread of Mg–P bond distances ranging from 2.61–2.69 Å. Ni is bonded in a 12-coordinate geometry to five equivalent Mg, four equivalent Ni, and three equivalent P atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–2.77 Å. There are a spread of Ni–P bond distances ranging from 2.25–2.31 Å. P is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ni atoms.
DOI: 10.17188/1192789
title: Materials Data on NaCaAlF6 by Materials Project

description: NaCaAlF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with six equivalent CaF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Na–F bond distances ranging from 2.22–2.36 Å. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with four equivalent AlF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ca–F bond distances ranging from 2.28–2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. All Al–F bond lengths are 1.84 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one Al3+ atom.
DOI: 10.17188/1192790
title: Materials Data on RbPSe6 by Materials Project

description: RbPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Se1- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.22 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.34 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the third Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and two Se1- atoms. The Se–Se bond length is 2.45 Å. In the fourth Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1192791
title: Materials Data on BaCu2GeS4 by Materials Project

description: BaCu2GeS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.27 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2Cu2Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom.
DOI: 10.17188/1192792
title: Materials Data on Si(Hg2S3)2 by Materials Project

description: Hg4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.68 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.74 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.56–2.70 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four HgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.
DOI: 10.17188/1192793
title: Materials Data on NbF3 by Materials Project

description: NbF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1192794
title: Materials Data on Cs4Zn3F10 by Materials Project

description: Cs4Zn3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zn–F bond distances ranging from 1.96–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form face-sharing ZnF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms.
DOI: 10.17188/1192796
title: Materials Data on BaCu2SnS4 by Materials Project

description: Cu2BaSnS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2Cu2Sn trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom.
DOI: 10.17188/1192797
title: Materials Data on Ca2UO5 by Materials Project

description: Ca2UO5 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.99 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 2.03–2.24 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 1.98–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two U6+ atoms to form distorted corner-sharing OCa2U2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom.
DOI: 10.17188/1192798
title: Materials Data on Nd2SiTeO4 by Materials Project

description: Nd2SiTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Nd–Te bond distances ranging from 3.20–3.42 Å. There are three shorter (2.52 Å) and one longer (2.56 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one Te2- and seven O2- atoms. The Nd–Te bond length is 3.33 Å. There are a spread of Nd–O bond distances ranging from 2.37–2.73 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te2- is bonded in a 5-coordinate geometry to five Nd3+ and five O2- atoms. There are a spread of Te–O bond distances ranging from 3.49–3.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one Te2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom.
DOI: 10.17188/1192799
title: Materials Data on Tl5Te3 by Materials Project

description: Tl5Te3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.46 Å. There are a spread of Tl–Te bond distances ranging from 3.33–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–Te bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Tl1+ and two Te+1.67- atoms. There are one shorter (3.24 Å) and one longer (3.46 Å) Tl–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 7-coordinate geometry to six Tl1+ and one Te+1.67- atom. The Te–Te bond length is 3.07 Å. In the second Te+1.67- site, Te+1.67- is bonded in a distorted q6 geometry to ten Tl1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four equivalent Te+1.67- atoms.