cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711584
title: Materials Data on Rb2RhAuF6 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: 10.17188/1711586
title: Materials Data on CI by Materials Project

description: CI1 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of eight diiodoacetylene molecules. there are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one C and one I atom. The C–C bond length is 1.23 Å. The C–I bond length is 1.99 Å. In the second C site, C is bonded in a linear geometry to one C and one I atom. The C–I bond length is 1.99 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1711587
title: Materials Data on K2SnHCl4 by Materials Project

description: (K2SnCl4)2H2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one K2SnCl4 framework. In the K2SnCl4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.62 Å. Sn3+ is bonded to six Cl1- atoms to form edge-sharing SnCl6 octahedra. There are a spread of Sn–Cl bond distances ranging from 2.82–2.94 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three K1+ and two equivalent Sn3+ atoms to form distorted ClK3Sn2 trigonal bipyramids that share corners with four equivalent ClK4Sn square pyramids, corners with four equivalent ClK3Sn2 trigonal bipyramids, and edges with six equivalent ClK4Sn square pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sn3+ atoms. In the third Cl1- site, Cl1- is bonded to four K1+ and one Sn3+ atom to form ClK4Sn square pyramids that share corners with five equivalent ClK4Sn square pyramids, corners with two equivalent ClK3Sn2 trigonal bipyramids, edges with four equivalent ClK4Sn square pyramids, and edges with three equivalent ClK3Sn2 trigonal bipyramids.
DOI: 10.17188/1711588
title: Materials Data on Mo2P2NO11 by Materials Project

description: (MoOPO4)4N2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four water molecules, and one MoOPO4 framework. In the MoOPO4 framework, there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 1.69–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and one P5+ atom.
DOI: 10.17188/1711589
title: Materials Data on EuFeO3 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: 10.17188/1711591
title: Materials Data on BH5(OF2)2 by Materials Project

description: BH5(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BH5(OF2)2 clusters. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.29 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom.
DOI: 10.17188/1711592
title: Materials Data on Ba8Ta2Ru3(BrO9)2 by Materials Project

description: Ba8Ta2Ru3(O9Br)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent TaO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.55 Å. There are one shorter (3.33 Å) and three longer (3.55 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.69 Å) and six longer (3.01 Å) Ba–O bond lengths. The Ba–Br bond length is 3.28 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.89 Å) and three longer (2.18 Å) Ta–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ru–O bond lengths are 2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ru–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ta5+, and one Ru4+ atom to form a mixture of distorted corner and face-sharing OBa4TaRu octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru4+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1711593
title: Materials Data on Na(Mo2O3)2 by Materials Project

description: NaMo4O6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 3.05 Å. There are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Mo–O bond lengths. In the second Mo+2.75+ site, Mo+2.75+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.15 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.75+ atoms.
DOI: 10.17188/1711595
title: Materials Data on Na3V3O8 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: 10.17188/1711596
title: Materials Data on TaVCN by Materials Project

description: V(Ta)N(C) is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.21 Å. V2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All V–C bond lengths are 2.05 Å. All V–N bond lengths are 2.24 Å. C4- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form CTa3V3 octahedra that share corners with six equivalent NTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. N3- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form NTa3V3 octahedra that share corners with six equivalent CTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.
DOI: 10.17188/1711597
title: Materials Data on Sm(BIr)2 by Materials Project

description: Sm(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sm is bonded in a 2-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.27 Å) Sm–Ir bond lengths. There are two shorter (3.02 Å) and four longer (3.15 Å) Sm–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sm and four equivalent Ir atoms.
DOI: 10.17188/1711598
title: Materials Data on Li5Cr(CO3)4 by Materials Project

description: Li5Cr(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.69 Å. Cr3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom.
DOI: 10.17188/1711599
title: Materials Data on DyGaCo4 by Materials Project

description: DyCo4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Ga atoms. There are a spread of Dy–Co bond distances ranging from 2.75–3.20 Å. All Dy–Ga bond lengths are 3.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Ga atoms. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Ga atoms to form CoDy4Ga2Co6 cuboctahedra that share corners with four equivalent GaDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Ga2Co6 cuboctahedra, edges with four equivalent GaDy4Co8 cuboctahedra, edges with six equivalent CoDy4Ga2Co6 cuboctahedra, faces with four equivalent GaDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Ga2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Ga bond lengths are 2.49 Å. Ga is bonded to four equivalent Dy and eight Co atoms to form GaDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Ga2Co6 cuboctahedra, corners with eight equivalent GaDy4Co8 cuboctahedra, edges with two equivalent GaDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Ga2Co6 cuboctahedra, faces with two equivalent GaDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Ga2Co6 cuboctahedra.
DOI: 10.17188/1711600
title: Materials Data on GaNi3As by Materials Project

description: Ni3GaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three equivalent Ga, and three equivalent As atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.60 Å. All Ni–Ga bond lengths are 2.60 Å. All Ni–As bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to six equivalent Ni, three equivalent Ga, and two equivalent As atoms to form a mixture of distorted corner and face-sharing NiGa3Ni6As2 trigonal bipyramids. All Ni–Ga bond lengths are 2.28 Å. Both Ni–As bond lengths are 2.44 Å. Ga is bonded in a 3-coordinate geometry to nine Ni atoms. As is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1711601
title: Materials Data on Pm2MgSe4 by Materials Project

description: MgPm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four PmSe6 octahedra, edges with four PmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–Se bond distances ranging from 2.67–2.78 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six Se2- atoms to form PmSe6 octahedra that share corners with three equivalent PmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six PmSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Pm–Se bond distances ranging from 2.89–3.02 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form PmSe6 octahedra that share corners with three equivalent PmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four PmSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Pm–Se bond distances ranging from 2.83–3.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Pm3+ atoms to form a mixture of edge and corner-sharing SePm2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Pm3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Pm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Pm3+ atoms to form SePm3Mg2 square pyramids that share corners with two equivalent SePm2Mg3 square pyramids and edges with five SePm3Mg2 square pyramids.
DOI: 10.17188/1711603
title: Materials Data on MoS3 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: 10.17188/1711604
title: Materials Data on BaVCu4P4O17 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: 10.17188/1711606
title: Materials Data on Mg2TiMn3S8 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: 10.17188/1711607
title: Materials Data on Ba4NaMn2O9 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: 10.17188/1711609
title: Materials Data on Te7RuI6 by Materials Project

description: Ru(Te)2Te5I6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ruthenium molecules, four tellurium molecules, and one Te5I6 cluster. In the Te5I6 cluster, there are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted bent 120 degrees geometry to two I1- atoms. There are one shorter (3.43 Å) and one longer (3.68 Å) Te–I bond lengths. In the second Te+0.57+ site, Te+0.57+ is bonded in a bent 120 degrees geometry to two I1- atoms. There are one shorter (3.50 Å) and one longer (3.56 Å) Te–I bond lengths. In the third Te+0.57+ site, Te+0.57+ is bonded in a 1-coordinate geometry to one I1- atom. The Te–I bond length is 3.58 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.97–3.17 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.93–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.57+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to two Te+0.57+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms.