cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727564
title: Materials Data on GdPd2Pt by Materials Project

description: GdPtPd2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to four equivalent Pt and eight equivalent Pd atoms to form GdPd8Pt4 cuboctahedra that share corners with twelve equivalent GdPd8Pt4 cuboctahedra, edges with eight equivalent PtGd4Pd8 cuboctahedra, edges with sixteen equivalent PdGd4Pd4Pt4 cuboctahedra, faces with four equivalent PtGd4Pd8 cuboctahedra, faces with six equivalent GdPd8Pt4 cuboctahedra, and faces with eight equivalent PdGd4Pd4Pt4 cuboctahedra. All Gd–Pt bond lengths are 2.94 Å. All Gd–Pd bond lengths are 2.93 Å. Pt is bonded to four equivalent Gd and eight equivalent Pd atoms to form PtGd4Pd8 cuboctahedra that share corners with twelve equivalent PtGd4Pd8 cuboctahedra, edges with eight equivalent GdPd8Pt4 cuboctahedra, edges with sixteen equivalent PdGd4Pd4Pt4 cuboctahedra, faces with four equivalent GdPd8Pt4 cuboctahedra, faces with six equivalent PtGd4Pd8 cuboctahedra, and faces with eight equivalent PdGd4Pd4Pt4 cuboctahedra. All Pt–Pd bond lengths are 2.93 Å. Pd is bonded to four equivalent Gd, four equivalent Pt, and four equivalent Pd atoms to form distorted PdGd4Pd4Pt4 cuboctahedra that share corners with twelve equivalent PdGd4Pd4Pt4 cuboctahedra, edges with eight equivalent GdPd8Pt4 cuboctahedra, edges with eight equivalent PtGd4Pd8 cuboctahedra, edges with eight equivalent PdGd4Pd4Pt4 cuboctahedra, faces with four equivalent GdPd8Pt4 cuboctahedra, faces with four equivalent PtGd4Pd8 cuboctahedra, and faces with ten equivalent PdGd4Pd4Pt4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å.
DOI: 10.17188/1727565
title: Materials Data on MgC4S4N2(O4F3)4 by Materials Project

description: MgO8N2(CF3)4(SO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; eight fluoroform molecules; eight sulfur dioxide molecules; and two MgO8 ribbons oriented in the (1, 0, 0) direction. In each MgO8 ribbon, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom.
DOI: 10.17188/1727566
title: Materials Data on KNa2IrF6 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: 10.17188/1727567
title: Materials Data on NaNdS2 by Materials Project

description: NaNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Na–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Nd3+ atoms to form SNa4Nd2 octahedra that share corners with six equivalent SNa4Nd2 octahedra and edges with twelve SNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727568
title: Materials Data on TiNbGaO6 by Materials Project

description: GaTiNbO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent GaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ga–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Ga3+ atom.
DOI: 10.17188/1727569
title: Materials Data on LiFe2(BO3)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: 10.17188/1727570
title: Materials Data on NaMnH3(CO2)3 by Materials Project

description: NaMnH3(CO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent MnO6 octahedra. There are three shorter (2.40 Å) and three longer (2.48 Å) Na–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent NaO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom.
DOI: 10.17188/1727571
title: Materials Data on Li6Fe(SiO4)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: 10.17188/1727572
title: Materials Data on AlCu2AsO12 by Materials Project

description: Cu2AlAsO8(O2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight oxygen molecules and one Cu2AlAsO8 framework. In the Cu2AlAsO8 framework, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.95 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There is four shorter (1.89 Å) and two longer (1.94 Å) Al–O bond length. 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 58°. There is two shorter (1.68 Å) and two longer (1.76 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Al and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Cu and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cu and one Al atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Al atom.
DOI: 10.17188/1727573
title: Materials Data on UAgTeO7 by Materials Project

description: UAgTeO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.58 Å. Ag2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.94 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ag2+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag2+, and one Te6+ atom.
DOI: 10.17188/1727575
title: Materials Data on Y2OsC2 by Materials Project

description: Y2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.48–2.60 Å. In the second Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are one shorter (2.56 Å) and three longer (2.58 Å) Y–C bond lengths. Os2+ is bonded in a trigonal planar geometry to three C4- atoms. There is two shorter (1.94 Å) and one longer (1.99 Å) Os–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Y3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CY4Os2 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. In the second C4- site, C4- is bonded to five Y3+ and one Os2+ atom to form a mixture of corner and edge-sharing CY5Os octahedra. The corner-sharing octahedra tilt angles range from 3–40°.
DOI: 10.17188/1727576
title: Materials Data on Tb2Au by Materials Project

description: Tb2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing TbAu4 tetrahedra. There are a spread of Tb–Au bond distances ranging from 2.93–3.07 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to five equivalent Au atoms. There are a spread of Tb–Au bond distances ranging from 2.97–3.65 Å. Au is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1727577
title: Materials Data on Zr3Co by Materials Project

description: Zr3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Co atoms to form distorted ZrZr8Co4 cuboctahedra that share corners with four equivalent CoZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Co4 cuboctahedra, edges with six equivalent CoZr12 cuboctahedra, edges with twelve equivalent ZrZr8Co4 cuboctahedra, faces with four equivalent CoZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Co4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.87–3.19 Å. There are two shorter (2.95 Å) and two longer (3.03 Å) Zr–Co bond lengths. Co is bonded to twelve equivalent Zr atoms to form CoZr12 cuboctahedra that share corners with six equivalent CoZr12 cuboctahedra, corners with twelve equivalent ZrZr8Co4 cuboctahedra, edges with eighteen equivalent ZrZr8Co4 cuboctahedra, faces with eight equivalent CoZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Co4 cuboctahedra.
DOI: 10.17188/1727578
title: Materials Data on Na2AgAsBr6 by Materials Project

description: (Na)2AgAsBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgAsBr6 framework. In the AgAsBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.78 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Ag1+ and one As3+ atom.
DOI: 10.17188/1727579
title: Materials Data on SmGdS2 by Materials Project

description: GdSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six equivalent S atoms to form GdS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Gd–S bond lengths are 2.80 Å. Sm is bonded to six equivalent S atoms to form SmS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.84 Å. S is bonded to three equivalent Gd and three equivalent Sm atoms to form a mixture of edge and corner-sharing SSm3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727580
title: Materials Data on K2AlAuCl6 by Materials Project

description: K2AuAlCl6 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 AuCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.60 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 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 Au–Cl bond lengths are 2.73 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.35 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one Al3+ atom.
DOI: 10.17188/1727581
title: Materials Data on Ba4La6Mn5In5O30 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: 10.17188/1727582
title: Materials Data on Li2Ti2Mn5O12 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: 10.17188/1727583
title: Materials Data on Li2CoPO4F 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: 10.17188/1727584
title: Materials Data on CaPr3(FeO3)4 by Materials Project

description: CaPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.
DOI: 10.17188/1727585
title: Materials Data on ZnCr6Si2Pb10(O16F)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: 10.17188/1727586
title: Materials Data on ZnAs2Pb2O9 by Materials Project

description: ZnPb2As2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 1.88–2.39 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Pb–O bond distances ranging from 2.23–2.34 Å. In the second Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.62 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pb3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pb3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Pb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb3+, and one As5+ atom.
DOI: 10.17188/1727587
title: Materials Data on SrAuO3 by Materials Project

description: SrAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Sr–O bond lengths are 2.92 Å. Au is bonded to six equivalent O atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.07 Å. O is bonded to four equivalent Sr and two equivalent Au atoms to form a mixture of edge, corner, and face-sharing OSr4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1727588
title: Materials Data on LiTaF6 by Materials Project

description: LiTaF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TaF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Li–F bond lengths are 2.06 Å. Ta5+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Ta–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ta5+ atom.