cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280648
title: Materials Data on SmInPt by Materials Project

description: SmPtIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three Pt and six In atoms. There are a spread of Sm–Pt bond distances ranging from 2.71–3.22 Å. There are a spread of Sm–In bond distances ranging from 3.42–3.76 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to three Pt and six In atoms. There are two shorter (2.71 Å) and one longer (3.23 Å) Sm–Pt bond lengths. There are a spread of Sm–In bond distances ranging from 3.42–3.75 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to three Pt and six In atoms. There are a spread of Sm–Pt bond distances ranging from 2.71–3.22 Å. There are a spread of Sm–In bond distances ranging from 3.42–3.75 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six In atoms. There are a spread of Pt–In bond distances ranging from 2.88–2.90 Å. In the second Pt site, Pt is bonded in a trigonal planar geometry to three Sm atoms. In the third Pt site, Pt is bonded in a trigonal planar geometry to three Sm atoms. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to six Sm and two equivalent Pt atoms. In the second In site, In is bonded in a 8-coordinate geometry to six Sm and two equivalent Pt atoms. In the third In site, In is bonded in a 8-coordinate geometry to six Sm and two equivalent Pt atoms.
DOI: 10.17188/1280649
title: Materials Data on Nb2Ni4O9 by Materials Project

description: Ni4Nb2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ni–O bond distances ranging from 1.99–2.22 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Ni2+ atoms to form distorted ONb2Ni2 trigonal pyramids that share corners with two equivalent ONbNi4 trigonal bipyramids, corners with four ONb2Ni2 trigonal pyramids, edges with two equivalent ONbNi4 trigonal bipyramids, and edges with two ONb2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded to one Nb5+ and four Ni2+ atoms to form distorted ONbNi4 trigonal bipyramids that share corners with three ONb2Ni2 trigonal pyramids, edges with two equivalent ONbNi4 trigonal bipyramids, and edges with three ONb2Ni2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Ni2+ atoms to form distorted ONb2Ni2 trigonal pyramids that share corners with two equivalent ONbNi4 trigonal bipyramids, corners with four equivalent ONb2Ni2 trigonal pyramids, edges with two equivalent ONbNi4 trigonal bipyramids, and edges with two equivalent ONb2Ni2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ni2+ atoms.
DOI: 10.17188/1280650
title: Materials Data on Y5CuPb3 by Materials Project

description: Y5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Y–Cu bond lengths are 2.82 Å. There are a spread of Y–Pb bond distances ranging from 3.08–3.61 Å. In the second Y site, Y is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing YPb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Pb bond lengths are 3.24 Å. Cu is bonded to six equivalent Y atoms to form face-sharing CuY6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1280651
title: Materials Data on BaNd2ZnO5 by Materials Project

description: Nd2BaZnO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.97 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.66 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Zn2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
DOI: 10.17188/1280652
title: Materials Data on UInNi2 by Materials Project

description: UNi2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to eight equivalent Ni and six equivalent In atoms. All U–Ni bond lengths are 2.81 Å. All U–In bond lengths are 3.24 Å. Ni is bonded in a body-centered cubic geometry to four equivalent U and four equivalent In atoms. All Ni–In bond lengths are 2.81 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent U and eight equivalent Ni atoms.
DOI: 10.17188/1280653
title: Materials Data on Ca3Ag8 by Materials Project

description: Ca3Ag8 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.15–3.56 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to four equivalent Ca and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.14 Å. In the second Ag site, Ag is bonded to six equivalent Ca and six equivalent Ag atoms to form a mixture of face and corner-sharing AgCa6Ag6 cuboctahedra.
DOI: 10.17188/1280654
title: Materials Data on In4SnS4 by Materials Project

description: Sn(InS)4 is Hittorf-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight 7440-31-5 molecules and one InS framework. In the InS framework, there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of In–S bond distances ranging from 2.53–2.57 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All In–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+1.50+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In+1.50+ atoms.
DOI: 10.17188/1280655
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. 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 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1280658
title: Materials Data on K5(AsPb)3 by Materials Project

description: K5(PbAs)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three Pb and four As atoms. There are a spread of K–Pb bond distances ranging from 3.74–4.14 Å. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. In the second K site, K is bonded in a 5-coordinate geometry to one Pb and four As atoms. The K–Pb bond length is 4.09 Å. There are a spread of K–As bond distances ranging from 3.74–3.77 Å. In the third K site, K is bonded in a 7-coordinate geometry to four Pb and three As atoms. There are a spread of K–Pb bond distances ranging from 3.71–3.86 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) K–As bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to four equivalent Pb and four As atoms. There are two shorter (3.62 Å) and two longer (3.87 Å) K–Pb bond lengths. There are two shorter (3.47 Å) and two longer (3.59 Å) K–As bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to four K, one Pb, and two As atoms. The Pb–Pb bond length is 3.39 Å. There are one shorter (2.82 Å) and one longer (2.87 Å) Pb–As bond lengths. In the second Pb site, Pb is bonded in a 11-coordinate geometry to seven K, two equivalent Pb, and two equivalent As atoms. Both Pb–As bond lengths are 2.90 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven K and two equivalent Pb atoms. In the second As site, As is bonded in a 8-coordinate geometry to six K and two Pb atoms.
DOI: 10.17188/1280659
title: Materials Data on Zn(IO3)2 (SG:4) 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: 10.17188/1280660
title: Materials Data on GdRu2 by Materials Project

description: GdRu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Gd–Ru bond lengths are 3.15 Å. Ru is bonded to six equivalent Gd and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuGd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.68 Å.
DOI: 10.17188/1280662
title: Materials Data on NbS by Materials Project

description: NbS is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.54 Å. S2- is bonded to six equivalent Nb2+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1280663
title: Materials Data on TiBrO by Materials Project

description: TiOBr crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one TiOBr ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Br1- atoms. There is one shorter (1.82 Å) and one longer (2.02 Å) Ti–O bond length. There are one shorter (2.51 Å) and one longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two Br1- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are one shorter (2.53 Å) and one longer (2.58 Å) Ti–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two Ti3+ atoms.
DOI: 10.17188/1280664
title: Materials Data on Gd3P4Pd7 by Materials Project

description: Gd3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Gd–Pd bond distances ranging from 3.00–3.21 Å. There are two shorter (2.96 Å) and two longer (3.02 Å) Gd–P bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Gd–Pd bond distances ranging from 3.25–3.50 Å. There are two shorter (2.97 Å) and four longer (3.00 Å) Gd–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Gd, three Pd, and four P atoms. There are one shorter (2.79 Å) and two longer (2.90 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.49–2.59 Å. In the second Pd site, Pd is bonded to four Gd, five Pd, and three P atoms to form a mixture of distorted edge, corner, and face-sharing PdGd4P3Pd5 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.94 Å) Pd–Pd bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four Gd, five Pd, and three equivalent P atoms. There are two shorter (2.88 Å) and one longer (3.10 Å) Pd–Pd bond lengths. There are two shorter (2.52 Å) and one longer (2.64 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Gd, six Pd, and two equivalent P atoms to form distorted face-sharing PdGd4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Gd and six Pd atoms.
DOI: 10.17188/1280666
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1280667
title: Materials Data on Gd3S3N by Materials Project

description: Gd3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–S bond distances ranging from 2.76–3.07 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Gd–N bond lengths are 2.32 Å. There are a spread of Gd–S bond distances ranging from 2.81–3.32 Å. In the third Gd3+ site, Gd3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing GdS5N octahedra. The Gd–N bond length is 2.21 Å. There are a spread of Gd–S bond distances ranging from 2.78–2.99 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SGd5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 square pyramids that share corners with two equivalent NGd4 tetrahedra, edges with four equivalent SGd5 square pyramids, and edges with three equivalent NGd4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+ atoms.
DOI: 10.17188/1280668
title: Materials Data on KNOF2 by Materials Project

description: KNOF2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.79 Å. N3+ is bonded in a trigonal non-coplanar geometry to one O2- and two equivalent F1- atoms. The N–O bond length is 1.14 Å. Both N–F bond lengths are 1.93 Å. O2- is bonded in a single-bond geometry to one N3+ atom. F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom.
DOI: 10.17188/1280669
title: Materials Data on ReNCl4O3 by Materials Project

description: ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.
DOI: 10.17188/1280670
title: Materials Data on Ni7Te6(ClO9)2 (SG:148) 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