cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713631
title: Materials Data on MgBi by Materials Project

description: MgBi is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.27–3.50 Å. Bi is bonded in a 12-coordinate geometry to eight equivalent Mg and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.27 Å.
DOI: 10.17188/1713632
title: Materials Data on Cu(N2O3)2 by Materials Project

description: Cu(N2O3)2 is Protactinium structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four copper, diamminebis(nitrato-kappao)- molecules. Cu2+ is bonded in a distorted linear geometry to two equivalent N+2.50+ and two equivalent O2- atoms. Both Cu–N bond lengths are 1.93 Å. Both Cu–O bond lengths are 1.89 Å. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.50+ atom.
DOI: 10.17188/1713633
title: Materials Data on VAuS2 by Materials Project

description: VSAuS crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two vanadium molecules and one SAuS ribbon oriented in the (0, 0, 1) direction. In the SAuS ribbon, Au1- is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.22 Å. S2- is bonded in a linear geometry to one Au1- and one S2- atom. The S–S bond length is 2.06 Å.
DOI: 10.17188/1713634
title: Materials Data on CsNaNbOF5 by Materials Project

description: CsNaNbOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. Both Cs–O bond lengths are 3.34 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Cs–O bond lengths are 3.37 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.58 Å. Na1+ is bonded to one O2- and five F1- atoms to form NaOF5 octahedra that share corners with four equivalent NbOF5 octahedra and an edgeedge with one NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Na–O bond length is 2.34 Å. There are a spread of Na–F bond distances ranging from 2.27–2.44 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with four equivalent NaOF5 octahedra and an edgeedge with one NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.15 Å. O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Nb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one Nb5+ atom.
DOI: 10.17188/1713635
title: Materials Data on TaNi3 by Materials Project

description: Ni3Ta is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with six equivalent TaTa6Ni6 cuboctahedra, corners with twelve equivalent NiNi12 cuboctahedra, edges with six equivalent TaTa6Ni6 cuboctahedra, edges with twelve equivalent NiTa3Ni9 cuboctahedra, faces with six equivalent TaTa6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ta–Ta bond lengths are 2.70 Å. All Ta–Ni bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent NiNi12 cuboctahedra, corners with twelve equivalent TaTa6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with two equivalent TaTa6Ni6 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.50 Å) and six longer (2.70 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Ta and nine Ni atoms to form distorted NiTa3Ni9 cuboctahedra that share corners with eighteen equivalent NiTa3Ni9 cuboctahedra, edges with six equivalent TaTa6Ni6 cuboctahedra, edges with twelve NiNi12 cuboctahedra, faces with six equivalent TaTa6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.
DOI: 10.17188/1713636
title: Materials Data on K3Tb by Materials Project

description: K3Tb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Tb atoms to form KK8Tb4 cuboctahedra that share corners with twelve equivalent KK8Tb4 cuboctahedra, edges with eight equivalent KK8Tb4 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with ten equivalent KK8Tb4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.42 Å) K–K bond lengths. All K–Tb bond lengths are 4.42 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Tb atoms. All K–Tb bond lengths are 4.11 Å. Tb is bonded to twelve K atoms to form TbK12 cuboctahedra that share corners with four equivalent TbK12 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, edges with sixteen equivalent KK8Tb4 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with eight equivalent KK8Tb4 cuboctahedra.
DOI: 10.17188/1713637
title: Materials Data on KSbCl6 by Materials Project

description: KSbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent KCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of K–Cl bond distances ranging from 3.63–3.84 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent KCl12 cuboctahedra, and faces with two equivalent KCl12 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.42 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb5+ atom.
DOI: 10.17188/1713638
title: Materials Data on Zr2CuSi4 by Materials Project

description: Zr2CuSi4 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are four shorter (2.76 Å) and four longer (2.81 Å) Zr–Si bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.72–2.98 Å. Cu1+ is bonded to four equivalent Si2- atoms to form a mixture of distorted corner and edge-sharing CuSi4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to six equivalent Zr+3.50+ and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. All Si–Si bond lengths are 2.61 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to four equivalent Zr+3.50+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1713639
title: Materials Data on Mg2CdHg by Materials Project

description: Mg2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2HgCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Hg and one Cd atom. The Mg–Hg bond length is 2.81 Å. The Mg–Cd bond length is 2.85 Å. Hg is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1713640
title: Materials Data on Ca(PdN)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: 10.17188/1713641
title: Materials Data on Li3V3P8O29 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: 10.17188/1713642
title: Materials Data on Li3Mn4P3H12O19 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: 10.17188/1713643
title: Materials Data on Ba3NaIrRuO9 by Materials Project

description: NaBa3RuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.28 Å) and three longer (2.29 Å) Na–O bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are six shorter (2.96 Å) and six longer (2.99 Å) Ba–O bond lengths. In the second 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, a faceface with one IrO6 octahedra, faces with three equivalent NaO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–O bond distances ranging from 2.98–3.04 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent NaO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.06 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.88 Å) and three longer (2.10 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.91 Å) and three longer (2.04 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Ir5+ atom.
DOI: 10.17188/1713644
title: Materials Data on Mg3BO4 by Materials Project

description: Mg3BO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent BO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. B is bonded to six O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six equivalent OMg4B2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.09 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of edge and corner-sharing OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of edge and corner-sharing OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1713645
title: Materials Data on InRe4C14I3O14 by Materials Project

description: InRe2I(ReI)2(CO)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules, four indium molecules, four Re2I clusters, and four ReI clusters. In each Re2I cluster, Re3+ is bonded in a distorted single-bond geometry to one I1- atom. The Re–I bond length is 2.81 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Re3+ atoms. In each ReI cluster, Re3+ is bonded in a 2-coordinate geometry to two equivalent I1- atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Re–I bond lengths. I1- is bonded in a 4-coordinate geometry to two equivalent Re3+ atoms.
DOI: 10.17188/1713646
title: Materials Data on NaLi3Ti2Cr2(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: 10.17188/1713647
title: Materials Data on Co6O5F7 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: 10.17188/1713648
title: Materials Data on Tb2NiAs2 by Materials Project

description: Tb2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 2.94 Å. There are three shorter (2.89 Å) and three longer (3.06 Å) Tb–As bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 3.16 Å. There are three shorter (2.93 Å) and three longer (3.02 Å) Tb–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Tb and three equivalent As atoms. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Tb and three equivalent Ni atoms. In the second As site, As is bonded to six Tb atoms to form edge-sharing AsTb6 octahedra.
DOI: 10.17188/1713649
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1713650
title: Materials Data on Cs2AsAuBr6 by Materials Project

description: Cs2AuAsBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 3.91 Å. Au1- is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.83 Å. As5+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.70 Å. Br1- is bonded to four equivalent Cs1+, one Au1-, and one As5+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1713651
title: Materials Data on CoHO2 by Materials Project

description: CoOOH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cobalt dihydroxide molecule. Co3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Co3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co3+ and one H1+ atom.
DOI: 10.17188/1713652
title: Materials Data on PrFeO3 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: 10.17188/1713653
title: Materials Data on HoLuIr2 by Materials Project

description: LuHoIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.93 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 2.93 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.
DOI: 10.17188/1713654
title: Materials Data on BeFeCo2 by Materials Project

description: BeFeCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeFeCo2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.18 Å. Fe is bonded in a linear geometry to two equivalent Co atoms. Both Fe–Co bond lengths are 2.21 Å. Co is bonded in a linear geometry to one Be and one Fe atom.
DOI: 10.17188/1713655
title: Materials Data on Sr2In4Au3 by Materials Project

description: Sr2Au3In4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are one shorter (3.18 Å) and four longer (3.33 Å) Sr–Au bond lengths. There are four shorter (3.50 Å) and four longer (3.52 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.47 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Au and ten In atoms. There are two shorter (3.38 Å) and four longer (3.59 Å) Sr–Au bond lengths. There are a spread of Sr–In bond distances ranging from 3.61–3.91 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three Sr and six In atoms. There are two shorter (2.78 Å) and four longer (3.02 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.00 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.73–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to three Sr and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Sr and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to three Sr and four Au atoms. In the fourth In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Au atoms.