cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278000
title: Materials Data on La5C2Cl9 by Materials Project

description: La5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.96–3.37 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C3- and seven Cl1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Cl bond distances ranging from 2.89–3.41 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.88–3.51 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.35 Å. There are a spread of La–Cl bond distances ranging from 2.86–3.12 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.88–3.28 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.48 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal planar geometry to three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1278001
title: Materials Data on SrGa2(SiO4)2 by Materials Project

description: SrGa2(SiO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.07 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 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 corners with four GaO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1278002
title: Materials Data on LiNbWO6 (SG:113) 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: 10.17188/1278003
title: Materials Data on CsV(MoO4)2 (SG:164) 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: 10.17188/1278004
title: Materials Data on Nd4V5(Si2O11)2 (SG:12) 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: 10.17188/1278005
title: Materials Data on Nb2FeO6 (SG:60) 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: 10.17188/1278006
title: Materials Data on Ti9Se2 by Materials Project

description: Ti9Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. Both Ti–Ti bond lengths are 2.85 Å. There are one shorter (2.65 Å) and one longer (2.78 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. The Ti–Ti bond length is 2.92 Å. Both Ti–Se bond lengths are 2.62 Å. In the fourth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. Both Ti–Ti bond lengths are 2.73 Å. The Ti–Se bond length is 2.72 Å. In the fifth Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. Se is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1278007
title: Materials Data on Zr(Se2Cl3)2 by Materials Project

description: Zr(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.46 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.99 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom.
DOI: 10.17188/1278008
title: Materials Data on Pa by Materials Project

description: Pa is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa is bonded in a distorted q6 geometry to ten equivalent Pa atoms. There are two shorter (3.18 Å) and eight longer (3.19 Å) Pa–Pa bond lengths.
DOI: 10.17188/1278009
title: Materials Data on Ba2NdRuO6 by Materials Project

description: Ba2NdRuO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.31 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. All Nd–O bond lengths are 2.33 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. All Ru–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Ru5+ atom.
DOI: 10.17188/1278010
title: Materials Data on MoCl2 by Materials Project

description: MoCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoCl2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.39 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.
DOI: 10.17188/1278011
title: Materials Data on Ti2Se by Materials Project

description: Ti2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.79 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.62–2.74 Å. In the fifth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.56–2.58 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.88 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1278012
title: Materials Data on BaCu(SeO3)2 by Materials Project

description: BaCu(SeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.31 Å. Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.82 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom.
DOI: 10.17188/1278013
title: Materials Data on ReC5BrO5 by Materials Project

description: ReBr(CO)5 is gamma nitrogen-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromorhenium molecules and twenty formaldehyde molecules.
DOI: 10.17188/1278014
title: Materials Data on PbN6 by Materials Project

description: Pb(N3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.60–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.64–2.94 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.58–2.95 Å. There are eighteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. In the fifteenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Pb2+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the seventeenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom.
DOI: 10.17188/1278015
title: Materials Data on K3Mo2Cl9 by Materials Project

description: K3Mo2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.31 Å) and three longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are three shorter (3.28 Å) and six longer (3.53 Å) K–Cl bond lengths. Mo3+ is bonded to six Cl1- atoms to form face-sharing MoCl6 octahedra. There are three shorter (2.41 Å) and three longer (2.50 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom.
DOI: 10.17188/1278016
title: Materials Data on V2P4S13 by Materials Project

description: V2P4S13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V2P4S13 sheet oriented in the (1, 0, -1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one VS6 octahedra and edges with three PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.36–2.56 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one VS6 octahedra and edges with three PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.34–2.56 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two PS4 tetrahedra and an edgeedge with one VS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and edges with two equivalent VS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.14 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two PS4 tetrahedra and an edgeedge with one VS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and edges with two equivalent VS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.13 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one P5+ atom. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1278017
title: Materials Data on GdBiPt by Materials Project

description: GdPtBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing GdBi6Pt4 tetrahedra. All Gd–Pt bond lengths are 2.94 Å. All Gd–Bi bond lengths are 3.40 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.94 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Pt atoms.
DOI: 10.17188/1278018
title: Materials Data on Sr2TlCuO5 by Materials Project

description: TlSr2CuO5 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.87 Å) and two longer (2.45 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.65 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu3+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1278019
title: Materials Data on MnNb2Zn2O8 (SG:15) 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