cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716218
title: Materials Data on LuPO2 by Materials Project

description: LuPO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Lu is bonded to six equivalent O atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.23–2.29 Å. P is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.27 Å) and two longer (2.32 Å) P–O bond lengths. O is bonded to three equivalent Lu and two equivalent P atoms to form a mixture of distorted corner and edge-sharing OLu3P2 trigonal bipyramids.
DOI: 10.17188/1716219
title: Materials Data on YbGdTe2 by Materials Project

description: YbGdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Te atoms to form YbTe6 octahedra that share corners with six equivalent GdTe6 octahedra, edges with six equivalent YbTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Te bond lengths are 3.14 Å. Gd is bonded to six equivalent Te atoms to form GdTe6 octahedra that share corners with six equivalent YbTe6 octahedra, edges with six equivalent YbTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Te bond lengths are 3.15 Å. Te is bonded to three equivalent Yb and three equivalent Gd atoms to form a mixture of corner and edge-sharing TeYb3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1716220
title: Materials Data on Pr3Mg by Materials Project

description: MgPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with four equivalent MgPr12 cuboctahedra, corners with eight equivalent PrPr8Mg4 cuboctahedra, edges with eight equivalent MgPr12 cuboctahedra, edges with sixteen equivalent PrPr8Mg4 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with fourteen PrPr8Mg4 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.60 Å) Mg–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Mg and eight equivalent Pr atoms to form PrPr8Mg4 cuboctahedra that share corners with four equivalent PrPr8Mg4 cuboctahedra, corners with eight equivalent MgPr12 cuboctahedra, edges with twenty-four PrPr8Mg4 cuboctahedra, faces with six equivalent MgPr12 cuboctahedra, and faces with twelve PrPr8Mg4 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to four equivalent Mg and eight Pr atoms to form PrPr8Mg4 cuboctahedra that share corners with twelve equivalent PrPr8Mg4 cuboctahedra, edges with eight equivalent MgPr12 cuboctahedra, edges with sixteen PrPr8Mg4 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with fourteen PrPr8Mg4 cuboctahedra. All Pr–Pr bond lengths are 3.57 Å.
DOI: 10.17188/1716221
title: Materials Data on Y4TiSn3O14 by Materials Project

description: Y4TiSn3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.49 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.55 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–O bond lengths are 1.98 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. All Sn–O bond lengths are 2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.
DOI: 10.17188/1716222
title: Materials Data on La12Mn11O36 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: 10.17188/1716223
title: Materials Data on Rb2TlVF6 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: 10.17188/1716224
title: Materials Data on Nd(MnFe5)2 by Materials Project

description: Nd(MnFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to two equivalent Mn and eighteen Fe atoms. Both Nd–Mn bond lengths are 3.19 Å. There are a spread of Nd–Fe bond distances ranging from 3.03–3.22 Å. Mn is bonded in a 9-coordinate geometry to one Nd, one Mn, and twelve Fe atoms. The Mn–Mn bond length is 2.16 Å. There are a spread of Mn–Fe bond distances ranging from 2.53–2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, two equivalent Mn, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNd2Mn2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mn, and eight Fe atoms. There are two shorter (2.58 Å) and two longer (2.78 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mn, and eight Fe atoms. Both Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four equivalent Mn, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.
DOI: 10.17188/1716225
title: Materials Data on Sc6TeO12 by Materials Project

description: Sc6TeO12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sc6TeO12 sheet oriented in the (1, -1, 0) direction. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one ScO4 trigonal pyramid, and an edgeedge with one ScO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Sc–O bond distances ranging from 1.92–2.11 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one ScO4 trigonal pyramid, and an edgeedge with one ScO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sc–O bond distances ranging from 1.91–2.09 Å. In the third Sc3+ site, Sc3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sc–O bond distances ranging from 1.92–1.97 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four ScO4 trigonal pyramids. There is four shorter (1.94 Å) and two longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sc3+ atoms.
DOI: 10.17188/1716226
title: Materials Data on CuBi(WO4)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: 10.17188/1716227
title: Materials Data on KYTa2O7 by Materials Project

description: KYTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share edges with two equivalent KO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six TaO6 octahedra. There are two shorter (2.53 Å) and six longer (2.78 Å) K–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent KO8 hexagonal bipyramids, and edges with six TaO6 octahedra. There are a spread of Y–O bond distances ranging from 2.12–2.73 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+ and two equivalent Y3+ atoms to form distorted corner-sharing OK2Y2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Y3+, and two Ta5+ atoms.
DOI: 10.17188/1716228
title: Materials Data on CuNi3(SnS4)2 by Materials Project

description: Ni3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. All Ni–S bond lengths are 2.24 Å. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.31–2.42 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. All Cu–S bond lengths are 2.29 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent NiS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ni2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+, one Cu2+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+, one Cu2+, and one Sn4+ atom.
DOI: 10.17188/1716229
title: Materials Data on RbS by Materials Project

description: RbS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S1- atoms. All Rb–S bond lengths are 3.47 Å. S1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1716231
title: Materials Data on YSe2 by Materials Project

description: YSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Y–Se bond distances ranging from 2.98–3.07 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.88 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SeY5 trigonal bipyramids.
DOI: 10.17188/1716232
title: Materials Data on ErGaIr by Materials Project

description: ErIrGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Ga atoms. There are a spread of Er–Ir bond distances ranging from 2.87–3.03 Å. There are a spread of Er–Ga bond distances ranging from 3.08–3.19 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.66 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ir atoms.
DOI: 10.17188/1716233
title: Materials Data on Mn(ReO5)2 by Materials Project

description: Mn(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mn(ReO5)2 ribbons oriented in the (0, 1, 0) direction. Re+6.50+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ReO4 tetrahedra. There are two shorter (1.95 Å) and four longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re+6.50+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom.
DOI: 10.17188/1716234
title: Materials Data on MnOF 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: 10.17188/1716235
title: Materials Data on Cu3As 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: 10.17188/1716236
title: Materials Data on FeSClO10 by Materials Project

description: (FeSO7Cl)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six oxygen molecules and four FeSO7Cl clusters. In each FeSO7Cl cluster, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.61–1.89 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.63 Å. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1716237
title: Materials Data on EuBO3 by Materials Project

description: EuBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.62 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one B3+ atom.
DOI: 10.17188/1716238
title: Materials Data on Pr2SiS5 by Materials Project

description: Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.39 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.12 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1716239
title: Materials Data on Nb16Bi47 by Materials Project

description: Nb16Bi47 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to two equivalent Nb and seven Bi atoms. Both Nb–Nb bond lengths are 2.70 Å. There are a spread of Nb–Bi bond distances ranging from 3.08–3.44 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six Bi atoms. There are a spread of Nb–Bi bond distances ranging from 3.03–3.11 Å. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight Bi atoms. There are four shorter (3.00 Å) and four longer (3.18 Å) Nb–Bi bond lengths. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to two equivalent Nb and five Bi atoms. Both Nb–Nb bond lengths are 2.62 Å. There are a spread of Nb–Bi bond distances ranging from 3.01–3.45 Å. In the fifth Nb site, Nb is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Nb–Bi bond distances ranging from 3.02–3.85 Å. There are ten inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three Nb and one Bi atom. The Bi–Bi bond length is 3.54 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two Nb and three Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.17–3.36 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to three Nb and three Bi atoms. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 2-coordinate geometry to three Nb and three Bi atoms. There are one shorter (3.15 Å) and two longer (3.22 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to three equivalent Nb and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.43 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to one Nb and six Bi atoms. The Bi–Bi bond length is 3.60 Å. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to eight Bi atoms. In the eighth Bi site, Bi is bonded in a 6-coordinate geometry to three Nb and three Bi atoms. There are one shorter (3.28 Å) and two longer (3.32 Å) Bi–Bi bond lengths. In the ninth Bi site, Bi is bonded in a distorted hexagonal bipyramidal geometry to eight equivalent Bi atoms. All Bi–Bi bond lengths are 3.41 Å. In the tenth Bi site, Bi is bonded in a 2-coordinate geometry to two Nb and two Bi atoms.
DOI: 10.17188/1716240
title: Materials Data on Ti2FeCo by Materials Project

description: (CoFe)Ti2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two (CoFe)Ti2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Fe and one Co atom. The Ti–Fe bond length is 1.94 Å. The Ti–Co bond length is 2.02 Å. Fe is bonded in a linear geometry to two equivalent Ti atoms. Co is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1716241
title: Materials Data on Sr(AlAu)2 by Materials Project

description: SrAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.45 Å) and four longer (3.47 Å) Sr–Au bond lengths. There are four shorter (3.46 Å) and four longer (3.48 Å) Sr–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Sr and four equivalent Al atoms to form distorted AuSr4Al4 tetrahedra that share corners with twelve equivalent AlSr4Au4 tetrahedra, edges with two equivalent AlSr4Au4 tetrahedra, edges with four equivalent AuSr4Al4 tetrahedra, and faces with four equivalent AuSr4Al4 tetrahedra. All Au–Al bond lengths are 2.62 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. There are one shorter (2.58 Å) and four longer (2.65 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sr and four equivalent Au atoms to form distorted AlSr4Au4 tetrahedra that share corners with twelve equivalent AuSr4Al4 tetrahedra, edges with two equivalent AuSr4Al4 tetrahedra, edges with four equivalent AlSr4Au4 tetrahedra, and faces with four equivalent AlSr4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Sr and five Au atoms.