cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275899
title: Materials Data on BaLi2(MgSi)2 by Materials Project

description: Li2Ba(MgSi)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Li–Si bond lengths are 2.65 Å. Ba2+ is bonded to six equivalent Si4- atoms to form BaSi6 octahedra that share corners with eighteen equivalent MgSi4 tetrahedra, edges with six equivalent BaSi6 octahedra, and faces with two equivalent MgSi4 tetrahedra. All Ba–Si bond lengths are 3.56 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with nine equivalent BaSi6 octahedra, corners with six equivalent MgSi4 tetrahedra, edges with three equivalent MgSi4 tetrahedra, and a faceface with one BaSi6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are one shorter (2.78 Å) and three longer (2.89 Å) Mg–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Ba2+, and four equivalent Mg2+ atoms.
DOI: 10.17188/1275900
title: Materials Data on Zr5Al4 by Materials Project

description: Zr5Al4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Zr–Al bond distances ranging from 2.83–2.99 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.91 Å. All Zr–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Al site, Al is bonded to six equivalent Zr and two equivalent Al atoms to form a mixture of distorted corner and face-sharing AlZr6Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Al–Al bond lengths are 2.91 Å.
DOI: 10.17188/1275901
title: Materials Data on BaAu by Materials Project

description: BaAu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Ba–Au bond distances ranging from 3.45–3.51 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Ba and two equivalent Au atoms. Both Au–Au bond lengths are 3.13 Å.
DOI: 10.17188/1275902
title: Materials Data on SrSi by Materials Project

description: SrSi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.25–3.33 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.23 Å) and four longer (3.37 Å) Sr–Si bond lengths. In the third Sr site, Sr is bonded to twelve Si atoms to form distorted SrSi12 cuboctahedra that share corners with four equivalent SrSi5 square pyramids and faces with two equivalent SrSi12 cuboctahedra. There are eight shorter (3.37 Å) and four longer (3.53 Å) Sr–Si bond lengths. In the fourth Sr site, Sr is bonded to five Si atoms to form distorted SrSi5 square pyramids that share corners with two equivalent SrSi12 cuboctahedra and edges with two equivalent SrSi5 square pyramids. There are one shorter (3.41 Å) and four longer (3.43 Å) Sr–Si bond lengths. In the fifth Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.40 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms.
DOI: 10.17188/1275903
title: Materials Data on Cl2 by Materials Project

description: Cl2 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_2/ncm space group. The structure is zero-dimensional and consists of eight molecular chlorine molecules. Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 1.99 Å.
DOI: 10.17188/1275904
title: Materials Data on Pr3OsI3 by Materials Project

description: Pr3I3Os crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Os and four I atoms to form distorted PrOs2I4 octahedra that share corners with four equivalent PrOs3I3 octahedra and edges with eight PrOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. Both Pr–Os bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Os and five I atoms. The Pr–Os bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Os and three I atoms to form a mixture of distorted edge and corner-sharing PrOs3I3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Pr–Os bond lengths are 2.92 Å. There are one shorter (3.50 Å) and two longer (3.61 Å) Pr–I bond lengths. Os is bonded to six Pr atoms to form OsPr6 octahedra that share corners with four equivalent IPr5 trigonal bipyramids, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. There are three inequivalent I sites. In the first I site, I is bonded to five Pr atoms to form distorted IPr5 trigonal bipyramids that share corners with four equivalent OsPr6 octahedra, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1275905
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275906
title: Materials Data on MgCl2 by Materials Project

description: MgCl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing MgCl4 tetrahedra. There are a spread of Mg–Cl bond distances ranging from 2.35–2.38 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1275907
title: Materials Data on KNa2 by Materials Project

description: KNa2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Na atoms. There are three shorter (4.56 Å) and one longer (4.58 Å) K–K bond lengths. There are nine shorter (4.37 Å) and three longer (4.38 Å) K–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent K and six equivalent Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. All Na–Na bond lengths are 3.74 Å. In the second Na site, Na is bonded to six equivalent K and six Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. There are two shorter (3.71 Å) and two longer (3.73 Å) Na–Na bond lengths.
DOI: 10.17188/1275908
title: Materials Data on Yb3Ni7B2 by Materials Project

description: Yb3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to two Yb, twelve equivalent Ni, and six B atoms. The Yb–Yb bond length is 3.02 Å. All Yb–Ni bond lengths are 2.87 Å. All Yb–B bond lengths are 2.89 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Yb, one Ni, and two B atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Yb and six equivalent Ni atoms to form edge-sharing NiYb6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.
DOI: 10.17188/1275909
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1275910
title: Materials Data on SbCl5 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: 10.17188/1275911
title: Materials Data on Er3(P3Pd10)2 by Materials Project

description: Er3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing ErP6Pd12 cuboctahedra. All Er–Pd bond lengths are 2.99 Å. All Er–P bond lengths are 3.23 Å. In the second Er site, Er is bonded to sixteen Pd atoms to form distorted ErPd16 tetrahedra that share edges with six equivalent ErPd16 tetrahedra and faces with four equivalent ErP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Er–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Er, nine Pd, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.04 Å. Both Pd–P bond lengths are 2.39 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Er, six equivalent Pd, and three equivalent P atoms. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to one Er and eight Pd atoms.
DOI: 10.17188/1275912
title: Materials Data on EuI2 by Materials Project

description: EuI2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Eu2+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.28–3.45 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Eu2+ atoms. In the second I1- site, I1- is bonded to four equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing IEu4 trigonal pyramids.
DOI: 10.17188/1275913
title: Materials Data on U2MnN3 by Materials Project

description: U2MnN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U+3.50+ is bonded to seven N3- atoms to form a mixture of distorted face, edge, and corner-sharing UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.28–2.52 Å. Mn2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (2.04 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U+3.50+ and two equivalent Mn2+ atoms to form NU4Mn2 octahedra that share corners with fourteen NU4Mn2 octahedra, edges with two equivalent NU4Mn2 octahedra, and faces with four equivalent NU5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N3- site, N3- is bonded to five equivalent U+3.50+ and one Mn2+ atom to form distorted NU5Mn octahedra that share corners with eleven NU4Mn2 octahedra, edges with eight equivalent NU5Mn octahedra, and faces with two equivalent NU4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1275914
title: Materials Data on Y3(Ge3Pt2)2 by Materials Project

description: Y3Pt4Ge6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.19–3.31 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.11 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.26–3.36 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.42 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.29–3.39 Å. There are a spread of Y–Ge bond distances ranging from 3.23–3.43 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Y and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.54 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.47–2.53 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Y and four Pt atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pt, and one Ge atom. In the fourth Ge site, Ge is bonded in a distorted trigonal planar geometry to four Y and three Pt atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Y and three Pt atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Y and four Pt atoms.
DOI: 10.17188/1275915
title: Materials Data on Ba2Ge(TeSe)2 by Materials Project

description: Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Ba–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to two Te2- and two equivalent Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. Both Ge–Se bond lengths are 2.39 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.
DOI: 10.17188/1275916
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å.
DOI: 10.17188/1275917
title: Materials Data on Mg30Al24Ag19 by Materials Project

description: Mg30Ag19Al24 is beta Plutonium-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Ag and four Al atoms. There are a spread of Mg–Ag bond distances ranging from 2.98–3.23 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.12 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two Ag atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Mg–Ag bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Ag and four equivalent Al atoms. There are one shorter (2.67 Å) and one longer (2.95 Å) Mg–Ag bond lengths. There are two shorter (3.13 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Ag and four equivalent Al atoms. There are two shorter (2.86 Å) and two longer (3.11 Å) Mg–Ag bond lengths. All Mg–Al bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Ag and eight Al atoms. There are two shorter (2.88 Å) and two longer (3.07 Å) Mg–Ag bond lengths. There are four shorter (3.08 Å) and four longer (3.17 Å) Mg–Al bond lengths. There are six inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to six Mg, two equivalent Ag, and four Al atoms. Both Ag–Ag bond lengths are 2.90 Å. There are two shorter (2.59 Å) and two longer (2.75 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Mg, one Ag, and five Al atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–Al bond distances ranging from 2.70–3.24 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to four Mg, one Ag, and seven Al atoms. There are a spread of Ag–Al bond distances ranging from 2.71–3.02 Å. In the fourth Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Ag, and eight Al atoms. There are a spread of Ag–Al bond distances ranging from 2.55–3.08 Å. In the sixth Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Mg, five Ag, and three Al atoms. There are one shorter (2.74 Å) and two longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to five Mg, four Ag, and three Al atoms. There are one shorter (2.93 Å) and one longer (3.07 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four Mg, five Ag, and three Al atoms. The Al–Al bond length is 2.68 Å.
DOI: 10.17188/1275920
title: Materials Data on Sr4In13Au9 by Materials Project

description: Sr4Au9In13 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six In atoms. There are two shorter (3.48 Å) and four longer (3.58 Å) Sr–Au bond lengths. There are two shorter (3.63 Å) and four longer (3.64 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.49 Å. There are three inequivalent Au sites. In the first 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 2.70–2.86 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to two equivalent Sr and six In atoms. There are two shorter (2.86 Å) and four longer (2.96 Å) Au–In bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.85–2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded to two equivalent Sr and four Au atoms to form a mixture of distorted face, edge, and corner-sharing InSr2Au4 tetrahedra. In the second In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the third In site, In is bonded to four Au atoms to form a mixture of edge and corner-sharing InAu4 tetrahedra. In the fourth In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Au atoms.