cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281096
title: Materials Data on VSb2NCl14 by Materials Project

description: VSb2NCl14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VSb2NCl14 clusters. V5+ is bonded in a 6-coordinate geometry to one N3+ and five Cl1- atoms. The V–N bond length is 1.66 Å. There are a spread of V–Cl bond distances ranging from 2.19–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.61 Å. N3+ is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one V5+ and one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1281097
title: Materials Data on Cs2Re2Se5 by Materials Project

description: Cs2Re2Se5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.26 Å. Re4+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Re4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms.
DOI: 10.17188/1281098
title: Materials Data on InRe2C10BrO10 by Materials Project

description: (Re)2InBr(CO)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty formaldehyde molecules, sixteen rhenium molecules, and four InBr clusters. In each InBr cluster, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) In–Br bond lengths. In the second In3+ site, In3+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two In3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two In3+ atoms.
DOI: 10.17188/1281099
title: Materials Data on CsXe3O3F13 by Materials Project

description: Xe3CsO3F13 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Xe is bonded to one O and five F atoms to form XeOF5 square pyramids that share corners with four CsF12 cuboctahedra and corners with two equivalent XeOF5 square pyramids. The Xe–O bond length is 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.04–2.72 Å. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.20 Å) and six longer (3.25 Å) Cs–F bond lengths. In the second Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.11 Å) and six longer (3.28 Å) Cs–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three equivalent Xe atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom.
DOI: 10.17188/1281100
title: Materials Data on UTe5 by Materials Project

description: UTe5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two UTe5 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of U–Te bond distances ranging from 3.10–3.21 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom. The Te–Te bond length is 2.84 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to one U4+ and two Te+0.80- atoms. The Te–Te bond length is 2.84 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom.
DOI: 10.17188/1281101
title: Materials Data on Ca5MnSi9(Pb3O11)3 by Materials Project

description: Ca5MnSi9(Pb3O11)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.45 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.45 Å) and three longer (2.78 Å) Ca–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.15 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Pb2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2SiPb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom.
DOI: 10.17188/1281102
title: Materials Data on InRe2C10ClO10 by Materials Project

description: (Re)2InCl(CO)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty formaldehyde molecules, sixteen rhenium molecules, and four InCl clusters. In each InCl cluster, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an L-shaped geometry to two Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) In–Cl bond lengths. In the second In3+ site, In3+ is bonded in an L-shaped geometry to two Cl1- atoms. Both In–Cl bond lengths are 2.63 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two In3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two In3+ atoms.
DOI: 10.17188/1281103
title: Materials Data on CsV3O8 by Materials Project

description: CsV3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.
DOI: 10.17188/1281105
title: Materials Data on Hg8Br3O4 by Materials Project

description: HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.
DOI: 10.17188/1281106
title: Materials Data on GdGaGe2O7 by Materials Project

description: GdGaGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.79 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1281109
title: Materials Data on CeSiP3 by Materials Project

description: CeSiP2P crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of eight cerio molecules; eight phosphane molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.19–2.23 Å. In the second Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.18–2.26 Å. In the third Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.19–2.25 Å. In the fourth Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.18–2.24 Å. There are eight inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fourth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the fifth P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the sixth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1281110
title: Materials Data on Nb6InCl15 by Materials Project

description: Nb6InCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the second Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the third Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.68 Å. In the fourth Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the fifth Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.67 Å) Nb–Cl bond lengths. In3+ is bonded in a 10-coordinate geometry to two equivalent Cl1- atoms. Both In–Cl bond lengths are 3.29 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms.
DOI: 10.17188/1281111
title: Materials Data on CsCrP2O7 (SG:14) 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: 10.17632/gdc9rgz69v.1
title: Data for: Introducing Transversal Connectivity Index (TCI) as a Method to Evaluate the Effectiveness of the Blue-green Infrastructure at Metropolitan Scale

description: This set of data include the results (model, geospatial data, and attribute table) of the article "Introducing Transversal Connectivity Index (TCI) as a Method to Evaluate the Effectiveness of the Blue-green Infrastructure at Metropolitan Scale".
DOI: 10.17188/1281112
title: Materials Data on MnV2TeO7 (SG:2) 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: 10.17188/1281113
title: Materials Data on Nb4Te17I4 by Materials Project

description: Nb4Te17I4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–2.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.77–3.01 Å. There are nine inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.45 Å) and one longer (4.02 Å) Te–I bond lengths. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.76 Å) and one longer (4.27 Å) Te–I bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and three I1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–I bond distances ranging from 3.94–4.22 Å. In the fourth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.69 Å) and one longer (4.45 Å) Te–I bond lengths. In the fifth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.14–4.67 Å. In the sixth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.56 Å) and one longer (4.22 Å) Te–I bond lengths. In the seventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to one Nb5+, two Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.83 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Te–I bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.58 Å. In the ninth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.48 Å) and one longer (3.85 Å) Te–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to nine Te+0.94- atoms.
DOI: 10.17188/1281114
title: Materials Data on ZnCoP2O7 (SG:14) 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