cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674125
title: Materials Data on Ba(Sb3Os)4 by Materials Project

description: Ba(OsSb3)4 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two barium molecules and one OsSb3 framework. In the OsSb3 framework, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.67 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.
DOI: 10.17188/1674128
title: Materials Data on LiP4WO12 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: 10.17188/1674129
title: Materials Data on Ti2Bi2O7 by Materials Project

description: Bi2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.47 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Bi3+ atom.
DOI: 10.17188/1674130
title: Materials Data on Sc2Se3O10 by Materials Project

description: Sc2Se3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.09–2.60 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.34 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sc3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom.
DOI: 10.17188/1674131
title: Materials Data on SrLaAu2 by Materials Project

description: SrLaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrLaAu2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Au atoms. Both Sr–Au bond lengths are 2.92 Å. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.78 Å. Au is bonded in a linear geometry to one Sr and one La atom.
DOI: 10.17188/1674133
title: Materials Data on CeAl4Pd by Materials Project

description: CePdAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to two equivalent Pd and thirteen Al atoms. Both Ce–Pd bond lengths are 3.34 Å. There are a spread of Ce–Al bond distances ranging from 2.93–3.48 Å. Pd is bonded in a 7-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.42–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ce, one Pd, and four equivalent Al atoms. All Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Ce and six Al atoms. Both Al–Al bond lengths are 2.90 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce, three equivalent Pd, and one Al atom.
DOI: 10.17188/1674134
title: Materials Data on Pr2MgIn by Materials Project

description: MgPr2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Mg–Pr bond lengths are 3.38 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Pr–In bond lengths are 3.38 Å. In is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1674136
title: Materials Data on PrAl4 by Materials Project

description: PrAl4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.28–3.62 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.28–3.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.06 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.01 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.03 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. The Al–Al bond length is 2.65 Å. In the eighth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra.
DOI: 10.17188/1674137
title: Materials Data on KLiGd2(MoO4)4 by Materials Project

description: KLiGd2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.18 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Gd3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1674138
title: Materials Data on Nd4InSbS9 by Materials Project

description: Nd4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form distorted NdS6 pentagonal pyramids that share corners with three equivalent NdS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent NdS6 pentagonal pyramids. There are a spread of Nd–S bond distances ranging from 2.82–2.94 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form distorted NdS6 pentagonal pyramids that share a cornercorner with one NdS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent NdS6 pentagonal pyramids. There are a spread of Nd–S bond distances ranging from 2.83–2.89 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–2.92 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.17 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NdS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.95 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share a cornercorner with one SNd3In tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one SNd3In tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the third S2- site, S2- is bonded to three Nd3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SNd3In tetrahedra. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share a cornercorner with one SNd3In tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one SNd3In tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms.
DOI: 10.17188/1674139
title: Materials Data on Pd5(N9Cl5)2 by Materials Project

description: Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of four Pd(NCl)4 clusters and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 cluster, Pd+3.20+ is bonded in a distorted trigonal pyramidal geometry to four N+0.33- atoms. There are two shorter (1.90 Å) and two longer (2.13 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.75 Å. Cl1- is bonded in a single-bond geometry to one N+0.33- atom. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Pd–N bond lengths are 1.96 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded in a distorted octahedral geometry to five N+0.33- and one Cl1- atom. There are a spread of Pd–N bond distances ranging from 1.84–2.08 Å. The Pd–Cl bond length is 2.52 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a 1-coordinate geometry to one Pd+3.20+ atom.
DOI: 10.17188/1674140
title: Materials Data on FeMoO4 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: 10.17188/1674142
title: Materials Data on LiFe2(BO3)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: 10.17188/1674143
title: Materials Data on SmAlCu by Materials Project

description: SmCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Sm–Cu bond lengths. There are two shorter (3.18 Å) and four longer (3.23 Å) Sm–Al bond lengths. Cu is bonded to six equivalent Sm, two equivalent Cu, and four equivalent Al atoms to form CuSm6Al4Cu2 cuboctahedra that share corners with eight equivalent AlSm6Al2Cu4 cuboctahedra, corners with ten equivalent CuSm6Al4Cu2 cuboctahedra, edges with six equivalent CuSm6Al4Cu2 cuboctahedra, faces with six equivalent CuSm6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlSm6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. All Cu–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Sm, four equivalent Cu, and two equivalent Al atoms to form AlSm6Al2Cu4 cuboctahedra that share corners with eight equivalent CuSm6Al4Cu2 cuboctahedra, corners with ten equivalent AlSm6Al2Cu4 cuboctahedra, edges with six equivalent AlSm6Al2Cu4 cuboctahedra, faces with six equivalent AlSm6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuSm6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1674144
title: Materials Data on CeN2 by Materials Project

description: CeN2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to eight N2- atoms to form distorted CeN8 hexagonal bipyramids that share a cornercorner with one CeN6 octahedra, edges with two equivalent CeN8 hexagonal bipyramids, and edges with three equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ce–N bond distances ranging from 2.18–2.65 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven N2- atoms. There are a spread of Ce–N bond distances ranging from 2.23–2.61 Å. In the third Ce4+ site, Ce4+ is bonded to six N2- atoms to form CeN6 octahedra that share a cornercorner with one CeN8 hexagonal bipyramid, corners with two equivalent CeN6 octahedra, and edges with three equivalent CeN8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ce–N bond distances ranging from 2.30–2.51 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded to four Ce4+ atoms to form distorted corner-sharing NCe4 trigonal pyramids. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four Ce4+ and one N2- atom. The N–N bond length is 1.30 Å. In the third N2- site, N2- is bonded in a distorted square co-planar geometry to three Ce4+ and one N2- atom. The N–N bond length is 1.23 Å. In the fourth N2- site, N2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fifth N2- site, N2- is bonded in a 5-coordinate geometry to four Ce4+ and one N2- atom. In the sixth N2- site, N2- is bonded in a 4-coordinate geometry to three Ce4+ and one N2- atom.
DOI: 10.17188/1674145
title: Materials Data on RbHo(WO4)2 by Materials Project

description: RbHo(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.10 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.32 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Ho3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ho3+, and one W6+ atom.
DOI: 10.17188/1674147
title: Materials Data on LiCoPO4 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: 10.17188/1674148
title: Materials Data on K2LiMnF6 by Materials Project

description: K2LiMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent MnF6 octahedra. All K–F bond lengths are 2.88 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.11 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Mn3+ atom.
DOI: 10.17188/1674149
title: Materials Data on BaTlCu3Se4 by Materials Project

description: BaCu3TlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.00 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.72 Å. Tl1+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.57 Å. Se2- is bonded to one Ba2+, three equivalent Cu+1.67+, and one Tl1+ atom to form a mixture of distorted edge and corner-sharing SeBaTlCu3 trigonal bipyramids.
DOI: 10.17188/1674150
title: Materials Data on Li2MnCr2O6 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