cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704782
title: Materials Data on Li3Cr5O8 by Materials Project

description: Li3Cr5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.19 Å) and two longer (2.21 Å) Li–O bond lengths. There are three inequivalent Cr+2.60+ sites. In the first Cr+2.60+ site, Cr+2.60+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.11 Å. In the second Cr+2.60+ site, Cr+2.60+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.15 Å. In the third Cr+2.60+ site, Cr+2.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.05 Å) and four longer (2.07 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr+2.60+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve equivalent OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Cr+2.60+ atoms to form OLi2Cr4 octahedra that share corners with six equivalent OLi2Cr4 octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1704783
title: Materials Data on Ca11(IrN5)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: 10.17188/1704784
title: Materials Data on Mg3Si2O9 by Materials Project

description: Mg3Si2O9 crystallizes in the trigonal P3_1 space group. The structure is two-dimensional and consists of nine Mg3Si2O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. All Si–O bond lengths are 1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si 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 distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1704785
title: Materials Data on Tm3Cu11Si4 by Materials Project

description: Tm3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Tm–Cu bond distances ranging from 2.91–2.97 Å. There are one shorter (2.86 Å) and four longer (3.07 Å) Tm–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.65–2.72 Å. There are one shorter (2.58 Å) and two longer (2.63 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded to two equivalent Tm, eight Cu, and two equivalent Si atoms to form distorted CuTm2Cu8Si2 cuboctahedra that share corners with four equivalent CuTm2Cu8Si2 cuboctahedra, corners with four equivalent SiTm4Cu8 cuboctahedra, faces with two equivalent CuTm2Cu8Si2 cuboctahedra, and faces with six equivalent SiTm4Cu8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.32 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.41 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Tm and eight Cu atoms to form SiTm4Cu8 cuboctahedra that share corners with four equivalent CuTm2Cu8Si2 cuboctahedra, corners with four equivalent SiTm4Cu8 cuboctahedra, faces with six equivalent CuTm2Cu8Si2 cuboctahedra, and faces with six equivalent SiTm4Cu8 cuboctahedra.
DOI: 10.17188/1704786
title: Materials Data on NdFeCoSi2 by Materials Project

description: NdFeCoSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Fe3+, two equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.68 Å.
DOI: 10.17188/1704787
title: Materials Data on MoH8(NO2)2 by Materials Project

description: (NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1704788
title: Materials Data on Li4MnOF5 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: 10.17188/1704789
title: Materials Data on Sr2Re6S11 by Materials Project

description: Sr2Re6S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Sr–S bond distances ranging from 3.02–3.55 Å. Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Sr2+ and three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Re3+ atoms.
DOI: 10.17188/1704790
title: Materials Data on Cu(BrO6)2 by Materials Project

description: CuO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four copper;hexahydrate molecules and eight hypobromous acid;dihydrate molecules.
DOI: 10.17188/1704791
title: Materials Data on V2Si2O7 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: 10.17188/1704793
title: Materials Data on Pr3(P3Pd10)2 by Materials Project

description: Pr3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to sixteen Pd atoms to form distorted PrPd16 tetrahedra that share edges with six equivalent PrPd16 tetrahedra and faces with four equivalent PrP6Pd12 cuboctahedra. There are four shorter (2.94 Å) and twelve longer (3.38 Å) Pr–Pd bond lengths. In the second Pr site, Pr is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing PrP6Pd12 cuboctahedra. All Pr–Pd bond lengths are 3.05 Å. All Pr–P bond lengths are 3.25 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Pr and three equivalent P atoms. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Pr, one Pd, and two equivalent P atoms. The Pd–Pd bond length is 2.67 Å. Both Pd–P bond lengths are 2.42 Å. P is bonded in a 9-coordinate geometry to one Pr and eight Pd atoms.
DOI: 10.17188/1704794
title: Materials Data on LiInPt by Materials Project

description: LiPtIn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms. All Li–Pt bond lengths are 2.56 Å. Pt2- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent In1+ atoms. All Pt–In bond lengths are 2.95 Å. In1+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1704795
title: Materials Data on SmBeCu4 by Materials Project

description: BeSmCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Sm and nine Cu atoms. All Be–Sm bond lengths are 2.96 Å. There are six shorter (2.41 Å) and three longer (2.96 Å) Be–Cu bond lengths. Sm is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.96 Å) and twelve longer (3.21 Å) Sm–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Sm, and six equivalent Cu atoms to form distorted CuSm3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuSm4Be2Cu6 cuboctahedra, edges with six equivalent CuSm3Be3Cu6 cuboctahedra, and faces with twenty CuSm3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Sm, and six Cu atoms to form distorted CuSm4Be2Cu6 cuboctahedra that share corners with twenty CuSm3Be3Cu6 cuboctahedra, edges with ten equivalent CuSm4Be2Cu6 cuboctahedra, and faces with sixteen CuSm3Be3Cu6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.64 Å) Cu–Cu bond lengths.
DOI: 10.17188/1704796
title: Materials Data on Tm3SbO7 by Materials Project

description: Tm3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Tm–O bond distances ranging from 2.18–2.41 Å. In the second Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.75 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with four equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the third O2- site, O2- is bonded to three Tm3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTm3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Sb5+ atom.
DOI: 10.17188/1704798
title: Materials Data on Ba3CoIr2O9 by Materials Project

description: Ba3CoIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.93 Å) and six longer (2.98 Å) Ba–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Co–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co2+ atom.
DOI: 10.17188/1704799
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.84 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. All Mn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1704800
title: Materials Data on YbCdSn by Materials Project

description: YbCdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Cd and five Sn atoms. There are two shorter (3.40 Å) and four longer (3.68 Å) Yb–Cd bond lengths. There are one shorter (3.26 Å) and four longer (3.27 Å) Yb–Sn bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Yb, two equivalent Cd, and four Sn atoms. Both Cd–Cd bond lengths are 3.36 Å. There are two shorter (2.91 Å) and two longer (3.04 Å) Cd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Cd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.
DOI: 10.17188/1704801
title: Materials Data on K3ZrC3O13 by Materials Project

description: K3ZrC3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–2.89 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. Zr is bonded to eight O atoms to form edge-sharing ZrO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.28 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Zr and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one K and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the ninth O site, O is bonded in a water-like geometry to two K atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.53 Å.
DOI: 10.17188/1704802
title: Materials Data on CdFeCu4(SnSe4)2 by Materials Project

description: FeCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu+1.25+, one Cd2+, and one Sn3+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.25+, and one Sn3+ atom to form corner-sharing SeFeCu2Sn tetrahedra.
DOI: 10.17188/1704805
title: Materials Data on Li2Cr3SnO8 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: 10.17188/1704806
title: Materials Data on V6CoRh by Materials Project

description: V6RhCo crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Rh, and two equivalent Co atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) V–V bond lengths. Both V–Rh bond lengths are 2.65 Å. Both V–Co bond lengths are 2.63 Å. Rh is bonded to twelve equivalent V atoms to form RhV12 cuboctahedra that share edges with six equivalent RhV12 cuboctahedra and faces with eight equivalent CoV12 cuboctahedra. Co is bonded to twelve equivalent V atoms to form CoV12 cuboctahedra that share edges with six equivalent CoV12 cuboctahedra and faces with eight equivalent RhV12 cuboctahedra.