cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733386
title: Materials Data on Na2ScAgCl6 by Materials Project

description: (Na)2ScAgCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one ScAgCl6 framework. In the ScAgCl6 framework, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.48 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.69 Å. Cl1- is bonded in a linear geometry to one Sc3+ and one Ag1+ atom.
DOI: 10.17188/1733387
title: Materials Data on Ho4CoB13 by Materials Project

description: Ho4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Ho–B bond distances ranging from 2.56–2.89 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.16 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Ho3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.11 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Ho3+ and three B+1.15- atoms. There is two shorter (1.78 Å) and one longer (1.87 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Ho3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.17188/1733388
title: Materials Data on CaAsO7 by Materials Project

description: CaAsO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.77 Å. As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one As, and one O atom.
DOI: 10.17188/1733389
title: Materials Data on Mn2Sb2PtRh by Materials Project

description: Mn2RhPtSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to three equivalent Pt2- and four Sb3- atoms. All Mn–Pt bond lengths are 3.10 Å. There are three shorter (2.69 Å) and one longer (2.73 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to three equivalent Pt2- and four Sb3- atoms. All Mn–Pt bond lengths are 3.11 Å. There are one shorter (2.64 Å) and three longer (2.68 Å) Mn–Sb bond lengths. Rh4+ is bonded to four Sb3- atoms to form corner-sharing RhSb4 tetrahedra. All Rh–Sb bond lengths are 2.67 Å. Pt2- is bonded in a 10-coordinate geometry to six Mn2+ and four Sb3- atoms. There are three shorter (2.70 Å) and one longer (2.72 Å) Pt–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, one Rh4+, and three equivalent Pt2- atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Rh4+, and one Pt2- atom.
DOI: 10.17188/1733390
title: Materials Data on Y2RuPt by Materials Project

description: Y2RuPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuPt ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one Pt atom. The Y–Ru bond length is 2.37 Å. The Y–Pt bond length is 2.63 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. Pt is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1733391
title: Materials Data on YRh2Pb by Materials Project

description: YRh2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Y–Rh bond lengths are 2.93 Å. All Y–Pb bond lengths are 3.38 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.93 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Rh atoms.
DOI: 10.17188/1733393
title: Materials Data on V2OF5 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: 10.17188/1733395
title: Materials Data on MoP4H36(C6Cl)2 by Materials Project

description: MoCl2(P(CH3)3)4 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two molybdenum dichloride molecules and eight trimethylphosphine molecules.
DOI: 10.17188/1733396
title: Materials Data on FeP2CO8 by Materials Project

description: (FeCP2O7)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one FeCP2O7 sheet oriented in the (0, 1, 0) direction. In the FeCP2O7 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.51 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 3.11 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.72 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two O2- atoms.
DOI: 10.17188/1733397
title: Materials Data on Sr4TaFeO8 by Materials Project

description: Sr4FeTaO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ta5+, and one Fe3+ atom to form distorted OSr4TaFe octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4TaFe octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with seventeen OSr5Ta octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1733398
title: Materials Data on Nd2CuGe6 by Materials Project

description: Nd2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (3.10 Å) and two longer (3.27 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Nd–Cu bond lengths are 3.18 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.37–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cu, and five Ge atoms.
DOI: 10.17188/1733399
title: Materials Data on GdB2HO5 by Materials Project

description: GdB2HO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The Gd–H bond length is 2.55 Å. There are a spread of Gd–O bond distances ranging from 2.23–2.62 Å. In the second 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 2.31–2.64 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third 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 1.35–1.42 Å. In the fourth 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Gd3+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Gd3+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Gd3+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms.
DOI: 10.17188/1733400
title: Materials Data on Lu2ReB6 by Materials Project

description: Lu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.71–2.80 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.34–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.82–1.93 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1733401
title: Materials Data on LiCoSiO4 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: 10.17188/1733405
title: Materials Data on KTm2Cl7 by Materials Project

description: KTm2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.93 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.75 Å. In the second Tm3+ site, Tm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.72 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Tm3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Tm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tm3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Tm3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Tm3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and two Tm3+ atoms.
DOI: 10.17188/1733406
title: Materials Data on HoCrTeO6 by Materials Project

description: HoCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ho–O bond lengths are 2.25 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent HoO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. All Cr–O bond lengths are 2.10 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1733407
title: Materials Data on Nb4AlN3 by Materials Project

description: Nb4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.25 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Nb–Al bond lengths are 2.85 Å. All Nb–N bond lengths are 2.20 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1733408
title: Materials Data on Ca2Cu(CO)2 by Materials Project

description: Ca2Cu(CO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent C1- and four equivalent O2- atoms. All Ca–C bond lengths are 2.97 Å. All Ca–O bond lengths are 2.45 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. C1- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1733409
title: Materials Data on Cs2Se by Materials Project

description: Cs2Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form distorted CsSe6 octahedra that share corners with twelve equivalent CsSe6 octahedra, corners with twelve equivalent CsSe5 trigonal bipyramids, edges with six equivalent CsSe6 octahedra, faces with two equivalent CsSe6 octahedra, and faces with six equivalent CsSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cs–Se bond lengths are 4.06 Å. In the second Cs1+ site, Cs1+ is bonded to five equivalent Se2- atoms to form distorted CsSe5 trigonal bipyramids that share corners with twelve equivalent CsSe6 octahedra, corners with eight equivalent CsSe5 trigonal bipyramids, edges with six equivalent CsSe5 trigonal bipyramids, and faces with six equivalent CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are three shorter (3.50 Å) and two longer (4.11 Å) Cs–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to eleven Cs1+ atoms.
DOI: 10.17188/1733410
title: Materials Data on Li3Mn3TeO8 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