cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748886
title: Materials Data on MnOF by Materials Project

description: MnOF is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is two shorter (1.95 Å) and one longer (2.02 Å) Mn–O bond length. There are two shorter (2.05 Å) and one longer (2.15 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.86 Å) and two longer (1.97 Å) Mn–O bond length. There are two shorter (2.10 Å) and one longer (2.11 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.11 Å. In the fifth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is one shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms.
DOI: 10.17188/1748887
title: Materials Data on NaAuS by Materials Project

description: NaAuS crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Na–Au bond lengths are 3.30 Å. There are two shorter (2.84 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four S2- atoms. Both Na–Au bond lengths are 3.15 Å. There are two shorter (2.89 Å) and two longer (2.96 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to three Au1+ and four S2- atoms to form a mixture of distorted edge and corner-sharing NaAu3S4 pentagonal bipyramids. There are a spread of Na–Au bond distances ranging from 3.14–3.25 Å. There are a spread of Na–S bond distances ranging from 2.83–3.01 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 5-coordinate geometry to three Na1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a 7-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms.
DOI: 10.17188/1748888
title: Materials Data on YZn2Cd by Materials Project

description: YCdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YCdZn2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 2.92 Å. Cd is bonded in a linear geometry to two equivalent Zn atoms. Both Cd–Zn bond lengths are 2.76 Å. Zn is bonded in a linear geometry to one Y and one Cd atom.
DOI: 10.17188/1748889
title: Materials Data on Yb4Ni by Materials Project

description: Yb4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Yb4Ni clusters. Yb is bonded in a single-bond geometry to one Ni atom. The Yb–Ni bond length is 2.50 Å. Ni is bonded in a tetrahedral geometry to four equivalent Yb atoms.
DOI: 10.17188/1748890
title: Materials Data on Sc2(Al3Co)3 by Materials Project

description: Sc2(CoAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Sc–Al bond distances ranging from 2.88–3.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.45–2.56 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.80 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sc, two equivalent Co, and two equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sc, three Co, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sc, two equivalent Co, and four equivalent Al atoms.
DOI: 10.17188/1748891
title: Materials Data on Cs4Zr6BBr17 by Materials Project

description: Cs4Zr6BBr17 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.41–4.17 Å. There are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.36 Å. There are a spread of Zr–Br bond distances ranging from 2.69–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Br bond distances ranging from 2.70–2.98 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.34 Å. There are four shorter (2.71 Å) and one longer (3.01 Å) Zr–Br bond lengths. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Zr+2.67+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Zr+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Zr+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cs1+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms.
DOI: 10.17188/1748892
title: Materials Data on Cs2KCeI6 by Materials Project

description: Cs2KCeI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent CeI6 octahedra. All Cs–I bond lengths are 4.61 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent CeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Ce3+ is bonded to six equivalent I1- atoms to form CeI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–I bond lengths are 3.13 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Ce3+ atom.
DOI: 10.17188/1748893
title: Materials Data on AlCu2AsO12 by Materials Project

description: Cu2AlAsO10O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Cu2AlAsO10 framework. In the Cu2AlAsO10 framework, Cu is bonded in a rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.70 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–2.34 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cu and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Al and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Al, and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Al atom.
DOI: 10.17188/1748894
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.10 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.18 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.56 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1748895
title: Materials Data on Er2Co7B3 by Materials Project

description: Er2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Er–Co bond lengths are 2.88 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Co, and six equivalent B atoms. Both Er–Er bond lengths are 3.06 Å. All Er–Co bond lengths are 2.90 Å. All Er–B bond lengths are 2.88 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to one Er, twelve Co, and six equivalent B atoms. There are six shorter (2.84 Å) and six longer (2.96 Å) Er–Co bond lengths. All Er–B bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a distorted square co-planar geometry to four Er and four B atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six Co atoms.
DOI: 10.17188/1748896
title: Materials Data on UMnFe by Materials Project

description: UMnFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, six equivalent Mn, and six equivalent Fe atoms. All U–U bond lengths are 3.04 Å. All U–Mn bond lengths are 2.91 Å. There are two shorter (2.88 Å) and four longer (2.94 Å) U–Fe bond lengths. Mn is bonded to six equivalent U, two equivalent Mn, and four equivalent Fe atoms to form distorted MnU6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeU6Mn4Fe2 cuboctahedra, corners with ten equivalent MnU6Mn2Fe4 cuboctahedra, edges with six equivalent MnU6Mn2Fe4 cuboctahedra, faces with six equivalent MnU6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeU6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. All Mn–Fe bond lengths are 2.48 Å. Fe is bonded to six equivalent U, four equivalent Mn, and two equivalent Fe atoms to form FeU6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnU6Mn2Fe4 cuboctahedra, corners with ten equivalent FeU6Mn4Fe2 cuboctahedra, edges with six equivalent FeU6Mn4Fe2 cuboctahedra, faces with six equivalent FeU6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnU6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å.
DOI: 10.17188/1748897
title: Materials Data on BaNbNO2 by Materials Project

description: BaNbO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent NbN2O4 octahedra. All Ba–N bond lengths are 2.95 Å. All Ba–O bond lengths are 2.94 Å. Nb5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form NbN2O4 octahedra that share corners with six equivalent NbN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–N bond lengths are 2.08 Å. All Nb–O bond lengths are 2.08 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1748899
title: Materials Data on MnReN2 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: 10.17188/1748900
title: Materials Data on Tm2(Ga3Ir)3 by Materials Project

description: Tm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.99–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ir, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.
DOI: 10.17188/1748901
title: Materials Data on CsPb3 by Materials Project

description: CsPb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Pb atoms. There are six shorter (4.10 Å) and six longer (4.17 Å) Cs–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to four equivalent Cs and six equivalent Pb atoms. There are two shorter (3.21 Å) and four longer (3.43 Å) Pb–Pb bond lengths.
DOI: 10.17188/1748902
title: Materials Data on BaSrO2 by Materials Project

description: BaO(SrO) is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ba–O bond lengths are 2.77 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sr–O bond lengths are 2.65 Å. O2- is bonded to three equivalent Ba2+ and three equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa3Sr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748903
title: Materials Data on Y2B6Os by Materials Project

description: Y2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.73–2.82 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. The B–B bond length is 2.17 Å.
DOI: 10.17188/1748904
title: Materials Data on Li4Fe(OF)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: 10.17188/1748905
title: Materials Data on LiV4OF11 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: 10.17188/1748907
title: Materials Data on Rb2InAsBr6 by Materials Project

description: Rb2InAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent InBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Rb–Br bond lengths are 4.04 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.02 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.69 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one In1+, and one As3+ atom.
DOI: 10.17188/1748908
title: Materials Data on LiSnN 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