cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681334
title: Materials Data on ZnCdB2O5 by Materials Project

description: CdZnB2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.63 Å. Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, two equivalent Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one B3+ atom.
DOI: 10.17188/1681335
title: Materials Data on LiVF4 by Materials Project

description: LiVF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent F1- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–F bond distances ranging from 1.94–2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V3+ atoms.
DOI: 10.17188/1681336
title: Materials Data on Al2FeSiO5 by Materials Project

description: FeAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Fe is bonded in a single-bond geometry to one O atom. The Fe–O bond length is 1.91 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.82–2.34 Å. In the second Al site, Al is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.87 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Fe and two equivalent Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three equivalent Al atoms.
DOI: 10.17188/1681338
title: Materials Data on CoP2H18(NF2)6 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: 10.17188/1681339
title: Materials Data on Sr2La2MnCuO8 by Materials Project

description: Sr2La2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm 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 2.49–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.76 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.26 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.06 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn4+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OLa4Cu2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu2+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OLa4Cu2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.
DOI: 10.17188/1681341
title: Materials Data on Eu2N by Materials Project

description: Eu2N is zeta iron carbide-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Eu is bonded in a distorted T-shaped geometry to three equivalent N atoms. There are two shorter (2.49 Å) and one longer (2.75 Å) Eu–N bond lengths. N is bonded to six equivalent Eu atoms to form a mixture of edge and corner-sharing NEu6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1681342
title: Materials Data on Mn5Cr3O16 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: 10.17188/1681343
title: Materials Data on CaU3H7CO12 by Materials Project

description: CaU3CH5O12H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of eight hydrogen molecules and two CaU3CH5O12 sheets oriented in the (0, 0, 1) direction. In each CaU3CH5O12 sheet, Ca2+ is bonded in a 7-coordinate geometry to four H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.57–2.69 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.42 Å. There are three inequivalent U+3.67+ sites. In the first U+3.67+ site, U+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. In the second U+3.67+ site, U+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the third U+3.67+ site, U+3.67+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.44 Å. There are a spread of U–O bond distances ranging from 1.99–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one U+3.67+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one U+3.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three U+3.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two U+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U+3.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U+3.67+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three U+3.67+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three U+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one U+3.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U+3.67+ atom.
DOI: 10.17188/1681345
title: Materials Data on In3SnAu4 by Materials Project

description: Au4In3Sn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to two equivalent Au, six In, and one Sn atom. Both Au–Au bond lengths are 2.96 Å. There are four shorter (2.94 Å) and two longer (3.14 Å) Au–In bond lengths. The Au–Sn bond length is 2.83 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to two equivalent Au, five In, and two equivalent Sn atoms. Both Au–Au bond lengths are 2.99 Å. There are one shorter (2.81 Å) and four longer (2.94 Å) Au–In bond lengths. Both Au–Sn bond lengths are 3.17 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to two equivalent Au, three In, and four equivalent Sn atoms. There are one shorter (2.84 Å) and two longer (3.17 Å) Au–In bond lengths. All Au–Sn bond lengths are 2.94 Å. In the fourth Au site, Au is bonded in a 7-coordinate geometry to two equivalent Au and seven In atoms. There are a spread of Au–In bond distances ranging from 2.83–3.13 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to seven Au atoms. In the second In site, In is bonded in a 7-coordinate geometry to seven Au atoms. In the third In site, In is bonded in a 7-coordinate geometry to seven Au atoms. Sn is bonded in a 7-coordinate geometry to seven Au atoms.
DOI: 10.17188/1681346
title: Materials Data on Li4Mn3Nb3(SnO8)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: 10.17188/1681347
title: Materials Data on Gd2(SO4)3 by Materials Project

description: Gd2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.74 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.87 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.57 Å. In the third S6+ site, S6+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two O2- atoms.
DOI: 10.17188/1681349
title: Materials Data on BaV2CuO7 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: 10.17188/1681350
title: Materials Data on VH4N(OF2)2 by Materials Project

description: VNH4(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VNH4(OF2)2 clusters. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.60 Å. There are a spread of V–F bond distances ranging from 1.84–1.87 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1681352
title: Materials Data on AlVRe2 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: 10.17188/1681353
title: Materials Data on InP2H6NO8 by Materials Project

description: InP2(HO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one InP2(HO4)2 framework. In the InP2(HO4)2 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom.
DOI: 10.17188/1681354
title: Materials Data on K2Fe4O7 by Materials Project

description: K2Fe4O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.07 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.90 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with three equivalent FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to six equivalent K1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Fe3+ atoms.
DOI: 10.17188/1681355
title: Materials Data on Li2Ni(PO3)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: 10.17188/1681356
title: Materials Data on SnPbS2 by Materials Project

description: PbSnS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.50 Å. Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.59 Å) and two longer (2.68 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pb2+ and one Sn2+ atom.
DOI: 10.17188/1681358
title: Materials Data on Ho3SbO3 by Materials Project

description: Ho3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.35 Å) and two longer (3.40 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.24–2.67 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Ho–Sb bond lengths are 3.22 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.29 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Ho–Sb bond lengths are 3.18 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.40 Å. Sb3- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 trigonal pyramids.
DOI: 10.17188/1681359
title: Materials Data on VOF 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: 10.17188/1681360
title: Materials Data on CaMgPd by Materials Project

description: CaMgPd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 3.12–3.14 Å. Mg is bonded to four equivalent Pd atoms to form a mixture of distorted corner and edge-sharing MgPd4 tetrahedra. There are a spread of Mg–Pd bond distances ranging from 2.77–2.84 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1681361
title: Materials Data on BaMn2O4 by Materials Project

description: BaMn2O4 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four BaMn2O4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.03 Å. Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.77–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Mn3+ atom.
DOI: 10.17188/1681362
title: Materials Data on Rb2NaScI6 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