cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729244
title: Materials Data on DyGa3Ni by Materials Project

description: DyNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Dy–Ni bond lengths are 3.26 Å. There are a spread of Dy–Ga bond distances ranging from 3.07–3.30 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Dy and five Ga atoms. There are one shorter (2.29 Å) and four longer (2.37 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Dy, two equivalent Ni, and two equivalent Ga atoms.
DOI: 10.17188/1729245
title: Materials Data on In2Ag3SbSe6 by Materials Project

description: Ag3In2SbSe6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent SbSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.85 Å) and three longer (2.86 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Se bond lengths are 2.91 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.82 Å) and three longer (2.84 Å) In–Se bond lengths. Sb3+ is bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Se bond lengths are 2.89 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1729246
title: Materials Data on K2TaAgS2 by Materials Project

description: K2TaAgS2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four K2TaAgS2 sheets oriented in the (0, 0, 1) direction. K is bonded in a 1-coordinate geometry to two equivalent S atoms. There are one shorter (3.08 Å) and one longer (3.33 Å) K–S bond lengths. Ta is bonded in a 2-coordinate geometry to four equivalent S atoms. There are two shorter (2.44 Å) and two longer (2.85 Å) Ta–S bond lengths. Ag is bonded in a distorted linear geometry to two equivalent S atoms. Both Ag–S bond lengths are 2.34 Å. S is bonded in a 2-coordinate geometry to two equivalent K, two equivalent Ta, and one Ag atom.
DOI: 10.17188/1729248
title: Materials Data on Y2Co2I by Materials Project

description: Y2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.86 Å) and three longer (2.90 Å) Y–Co bond lengths. All Y–I bond lengths are 3.38 Å. Co is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Co atoms. All Co–Co bond lengths are 2.28 Å. I is bonded in a 6-coordinate geometry to six equivalent Y atoms.
DOI: 10.17188/1729250
title: Materials Data on La12InCo6 by Materials Project

description: La12Co6In crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La is bonded in a 3-coordinate geometry to four equivalent Co and one In atom. There are a spread of La–Co bond distances ranging from 2.76–3.72 Å. The La–In bond length is 3.69 Å. Co is bonded in a 2-coordinate geometry to eight equivalent La and one Co atom. The Co–Co bond length is 2.38 Å. In is bonded in a cuboctahedral geometry to twelve equivalent La atoms.
DOI: 10.17188/1729251
title: Materials Data on DyScS3 by Materials Project

description: DyScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.91 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sc–S bond distances ranging from 2.53–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Dy3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SDy2Sc2 trigonal pyramids.
DOI: 10.17188/1729252
title: Materials Data on Cs2KCrCl6 by Materials Project

description: Cs2KCrCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent CrCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent CrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.04 Å. Cr3+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Cr3+ atom.
DOI: 10.17188/1729253
title: Materials Data on Bi(C2N3)3 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: 10.17188/1729254
title: Materials Data on Li2MnV4O14 by Materials Project

description: Li2V4MnO14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.10 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. Mn7+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.93 Å) and four longer (2.22 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Li1+ and one V+4.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.75+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.75+ and two equivalent Mn7+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1729255
title: Materials Data on ZnCdTeSe by Materials Project

description: CdZnSeTe is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form CdTe3Se tetrahedra that share corners with six equivalent CdTe3Se tetrahedra and corners with six equivalent ZnTeSe3 tetrahedra. All Cd–Te bond lengths are 2.80 Å. The Cd–Se bond length is 2.66 Å. Zn2+ is bonded to one Te2- and three equivalent Se2- atoms to form ZnTeSe3 tetrahedra that share corners with six equivalent CdTe3Se tetrahedra and corners with six equivalent ZnTeSe3 tetrahedra. The Zn–Te bond length is 2.67 Å. All Zn–Se bond lengths are 2.61 Å. Te2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form TeZnCd3 tetrahedra that share corners with six equivalent TeZnCd3 tetrahedra and corners with six equivalent SeZn3Cd tetrahedra. Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form SeZn3Cd tetrahedra that share corners with six equivalent TeZnCd3 tetrahedra and corners with six equivalent SeZn3Cd tetrahedra.
DOI: 10.17188/1729256
title: Materials Data on K2CrPCO7 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: 10.17188/1729258
title: Materials Data on Cr2HgN2Cl2O7 by Materials Project

description: Cr2HgO7Cl2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Cr2HgO7Cl2 ribbons oriented in the (0, 1, 0) direction. In each Cr2HgO7Cl2 ribbon, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. Hg2+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.86–2.93 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hg–Cl bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1729259
title: Materials Data on U(CoGe)6 by Materials Project

description: U(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded to twelve equivalent Co and eight Ge atoms to form distorted face-sharing UCo12Ge8 hexagonal bipyramids. All U–Co bond lengths are 3.22 Å. There are two shorter (2.73 Å) and six longer (2.94 Å) U–Ge bond lengths. Co is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.55 Å. There are four shorter (2.46 Å) and two longer (2.66 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent U and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one U, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.42 Å.
DOI: 10.17188/1729260
title: Materials Data on Li5Fe3Co2(PO4)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: 10.17188/1729262
title: Materials Data on BaMg6Al by Materials Project

description: BaMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to eight Mg and two equivalent Al atoms. There are a spread of Ba–Mg bond distances ranging from 3.48–3.66 Å. Both Ba–Al bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, four Mg, and one Al atom. There are two shorter (3.09 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Al bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, five Mg, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Al bond lengths are 2.98 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Al is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1729263
title: Materials Data on YGeIr by Materials Project

description: YIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Y–Ir bond distances ranging from 3.05–3.29 Å. There are two shorter (2.97 Å) and three longer (3.04 Å) Y–Ge bond lengths. Ir is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ge atoms. There are three shorter (2.56 Å) and one longer (2.65 Å) Ir–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ir atoms.
DOI: 10.17188/1729264
title: Materials Data on Mn(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: 10.17188/1729265
title: Materials Data on RbCrCoF6 by Materials Project

description: RbCoCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Rb–F bond distances ranging from 3.09–3.29 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are two shorter (2.01 Å) and four longer (2.07 Å) Co–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Cr3+, and one Co2+ atom.
DOI: 10.17188/1729270
title: Materials Data on Nd(BRu)2 by Materials Project

description: Nd(RuB)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Nd(RuB)2 frameworks. Nd2+ is bonded in a linear geometry to two equivalent B3- atoms. Both Nd–B bond lengths are 2.54 Å. Ru2+ is bonded in a 1-coordinate geometry to two equivalent B3- atoms. There are one shorter (2.02 Å) and one longer (2.19 Å) Ru–B bond lengths. B3- is bonded in a 5-coordinate geometry to one Nd2+, two equivalent Ru2+, and two equivalent B3- atoms. There is one shorter (1.64 Å) and one longer (1.78 Å) B–B bond length.
DOI: 10.17188/1729271
title: Materials Data on Ba2Tl2CuO6 by Materials Project

description: Tl2Ba2CuO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. Cu2+ is bonded in a square co-planar geometry to six O2- atoms. There are four shorter (1.95 Å) and two longer (2.79 Å) Cu–O bond lengths. Tl3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms.
DOI: 10.17188/1729272
title: Materials Data on La2Mn3ZnO9 by Materials Project

description: La2Mn3ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Zn–O bond distances ranging from 1.98–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn+3.33+, and one Zn2+ atom.
DOI: 10.17188/1729273
title: Materials Data on Li2TlF2 by Materials Project

description: Li2TlF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a distorted water-like geometry to four equivalent F atoms. There are a spread of Li–F bond distances ranging from 1.83–2.47 Å. Tl is bonded in a distorted linear geometry to two equivalent F atoms. Both Tl–F bond lengths are 2.66 Å. F is bonded in a 5-coordinate geometry to four equivalent Li and one Tl atom.
DOI: 10.17188/1729274
title: Materials Data on Sr2FeIrO6 by Materials Project

description: Sr2FeIrO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom.
DOI: 10.17188/1729275
title: Materials Data on Mg2VGa3S8 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