cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743989
title: Materials Data on Cd3Au8 by Materials Project

description: Au8Cd3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Au8Cd3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form AuAu12 cuboctahedra that share corners with eighteen AuCd3Au3 cuboctahedra, edges with eighteen AuCd3Au3 cuboctahedra, and faces with thirteen AuAu12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.02 Å) Au–Au bond lengths. In the second Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.93–3.02 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted q6 geometry to nine Au+0.75- atoms. All Au–Au bond lengths are 3.02 Å. In the fourth Au+0.75- site, Au+0.75- is bonded in a 9-coordinate geometry to three equivalent Cd2+ atoms. All Au–Cd bond lengths are 2.96 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing AuCd6 cuboctahedra. There are three shorter (2.94 Å) and three longer (2.96 Å) Au–Cd bond lengths. In the sixth Au+0.75- site, Au+0.75- is bonded to six Cd2+ atoms to form distorted AuCd6 cuboctahedra that share corners with twelve AuCd3Au3 cuboctahedra, edges with six equivalent AuCd6 cuboctahedra, and faces with two AuCd3Au3 cuboctahedra. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Cd bond lengths. In the seventh Au+0.75- site, Au+0.75- is bonded to three equivalent Au+0.75- and three equivalent Cd2+ atoms to form distorted AuCd3Au3 cuboctahedra that share corners with eighteen AuCd6 cuboctahedra, edges with twelve AuCd3Au3 cuboctahedra, and faces with two AuCd6 cuboctahedra. All Au–Cd bond lengths are 2.95 Å. In the eighth Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form AuAu12 cuboctahedra that share corners with twelve AuCd3Au3 cuboctahedra, edges with eighteen AuAu12 cuboctahedra, and faces with nineteen AuAu12 cuboctahedra. All Au–Au bond lengths are 3.02 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms.
DOI: 10.17188/1743990
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Zirconium Disilicide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 Å. There are eight 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 2.49–2.64 Å. In the second 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 2.48–2.63 Å. In the third 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 2.48–2.63 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.71 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.
DOI: 10.17188/1743991
title: Materials Data on CeMg by Materials Project

description: CeMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with twelve MgCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ce bond lengths are 3.47 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six Ce atoms to form MgCe6Mg10 cuboctahedra that share corners with ten CeCe6Mg6 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eight CeCe6Mg6 cuboctahedra, edges with sixteen MgCe6Mg6 cuboctahedra, faces with sixteen equivalent MgCe6Mg10 cuboctahedra, and faces with eighteen CeCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–6.21 Å. All Mg–Ce bond lengths are 3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with twelve CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å. In the second Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with five equivalent MgCe6Mg10 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fifteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with five equivalent MgCe6Mg10 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fifteen MgCe6Mg6 cuboctahedra. All Ce–Mg bond lengths are 3.47 Å. All Ce–Ce bond lengths are 3.11 Å.
DOI: 10.17188/1743992
title: Materials Data on LiCdIn2 by Materials Project

description: LiCdIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCdIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.84 Å. Cd is bonded in a linear geometry to two equivalent In atoms. Both Cd–In bond lengths are 2.86 Å. In is bonded in a linear geometry to one Li and one Cd atom.
DOI: 10.17188/1743993
title: Materials Data on Y2AsS by Materials Project

description: Y2AsS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to three equivalent As and three equivalent S atoms to form a mixture of corner and edge-sharing YAs3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–As bond lengths are 2.85 Å. All Y–S bond lengths are 2.84 Å. As is bonded to six equivalent Y atoms to form AsY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent AsY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent Y atoms to form SY6 octahedra that share corners with six equivalent AsY6 octahedra, edges with six equivalent AsY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743994
title: Materials Data on Li6MnFe5(BO3)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: 10.17188/1743995
title: Materials Data on Li3(ZnSn2)2 by Materials Project

description: Li3(ZnSn2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Li–Sn bond lengths are 3.02 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to three equivalent Zn and seven Sn atoms. All Li–Zn bond lengths are 2.83 Å. There are a spread of Li–Sn bond distances ranging from 3.04–3.15 Å. Zn is bonded to three equivalent Li and four Sn atoms to form distorted edge-sharing ZnLi3Sn4 hexagonal pyramids. There are three shorter (2.70 Å) and one longer (2.78 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Li, one Zn, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Sn atom. The Sn–Sn bond length is 2.96 Å.
DOI: 10.17188/1743996
title: Materials Data on Mn2V3NiO8 by Materials Project

description: V3Mn2NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) V–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.05 Å) and one longer (2.09 Å) Mn–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent VO6 octahedra. All Ni–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent V+3.33+ and one Mn2+ atom to form distorted corner-sharing OMnV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.33+, one Mn2+, and one Ni2+ atom.
DOI: 10.17188/1743997
title: Materials Data on CaAs by Materials Project

description: CaAs crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAs sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 5-coordinate geometry to five equivalent As2- atoms. There are a spread of Ca–As bond distances ranging from 2.92–3.17 Å. As2- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one As2- atom. The As–As bond length is 2.57 Å.
DOI: 10.17188/1743998
title: Materials Data on Yb2FeC4 by Materials Project

description: Yb2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Yb+2.50+ is bonded in a 7-coordinate geometry to nine C2- atoms. There are a spread of Yb–C bond distances ranging from 2.50–2.86 Å. Fe3+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CYb5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Fe–C bond lengths are 1.95 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Yb+2.50+ and one C2- atom to form distorted CYb5C octahedra that share corners with six equivalent CYb5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CYb5C octahedra. The corner-sharing octahedra tilt angles range from 8–58°. The C–C bond length is 1.31 Å. In the second C2- site, C2- is bonded in a 7-coordinate geometry to four equivalent Yb+2.50+, two equivalent Fe3+, and one C2- atom.
DOI: 10.17188/1743999
title: Materials Data on K2NaAlCl6 by Materials Project

description: K2NaAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.60 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Al3+ atom.
DOI: 10.17188/1744002
title: Materials Data on VO2F3 by Materials Project

description: VO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two VO2F3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to four O and two equivalent F atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 19°. All V–O bond lengths are 1.82 Å. Both V–F bond lengths are 2.03 Å. In the second V site, V is bonded to six F atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is four shorter (1.79 Å) and two longer (1.90 Å) V–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two V atoms. In the second F site, F is bonded in a single-bond geometry to one V atom. In the third F site, F is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1744003
title: Materials Data on Li2CuIrF6 by Materials Project

description: (Li)2IrCuF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one IrCuF6 framework. In the IrCuF6 framework, Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.05 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.07 Å. F1- is bonded in a linear geometry to one Ir3+ and one Cu1+ atom.
DOI: 10.17188/1744004
title: Materials Data on GdCl by Materials Project

description: GdCl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Cl atoms. There are one shorter (2.75 Å) and three longer (2.92 Å) Gd–Cl bond lengths. Cl is bonded in a 4-coordinate geometry to four equivalent Gd atoms.
DOI: 10.17188/1744005
title: Materials Data on SrFeBP2(HO5)2 by Materials Project

description: (SrFeBP2HO8)2H2O2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules; two water molecules; and one SrFeBP2HO8 sheet oriented in the (1, 0, 0) direction. In the SrFeBP2HO8 sheet, Sr2+ is bonded in a 1-coordinate geometry to one O2- atom. The Sr–O bond length is 2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.80 Å) Fe–O bond length. B3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.07 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.99–1.99 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.
DOI: 10.17188/1744006
title: Materials Data on In2HgBi by Materials Project

description: HgIn2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgIn2Bi ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent In atoms. Both Hg–In bond lengths are 2.92 Å. In is bonded in a linear geometry to one Hg and one Bi atom. The In–Bi bond length is 2.77 Å. Bi is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1744007
title: Materials Data on Sm5(Sn5Rh2)2 by Materials Project

description: Sm5(Rh2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Sm–Rh bond lengths are 3.52 Å. There are eight shorter (3.26 Å) and four longer (3.56 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded to four equivalent Rh and eight Sn atoms to form face-sharing SmSn8Rh4 cuboctahedra. All Sm–Rh bond lengths are 3.31 Å. There are a spread of Sm–Sn bond distances ranging from 3.15–3.33 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Rh and ten Sn atoms. All Sm–Rh bond lengths are 3.63 Å. There are four shorter (3.50 Å) and six longer (3.60 Å) Sm–Sn bond lengths. Rh is bonded in a 5-coordinate geometry to five Sm and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.78 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Sm and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Sm and two equivalent Rh atoms.
DOI: 10.17188/1744008
title: Materials Data on LiTiV2O6 by Materials Project

description: LiTiV2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one V+3.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent V+3.50+ atoms to form OLi2TiV2 square pyramids that share corners with four equivalent OLi2V3 square pyramids and edges with four OLi2TiV2 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms.
DOI: 10.17188/1744009
title: Materials Data on Sc6Ga16Os7 by Materials Project

description: Sc6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Os and eight Ga atoms. All Sc–Os bond lengths are 3.14 Å. There are four shorter (2.87 Å) and four longer (2.94 Å) Sc–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted face and corner-sharing OsSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Os–Ga bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Os–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Os atoms.