cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746943
title: Materials Data on Zr2TiSnO8 by Materials Project

description: Zr2TiSnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are four shorter (2.08 Å) and two longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.03–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+, one Ti4+, and one Sn4+ atom.
DOI: 10.17188/1746944
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1746945
title: Materials Data on Li3TiMn3O8 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: 10.17188/1746947
title: Materials Data on LiFeSiO4 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: 10.17188/1746948
title: Materials Data on UAlAu2 by Materials Project

description: UAu2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to six equivalent Au and one Al atom. There are a spread of U–Au bond distances ranging from 3.04–3.17 Å. The U–Al bond length is 3.08 Å. Au is bonded in a 6-coordinate geometry to three equivalent U and three equivalent Al atoms. There are two shorter (2.64 Å) and one longer (2.79 Å) Au–Al bond lengths. Al is bonded in a 6-coordinate geometry to one U and six equivalent Au atoms.
DOI: 10.17188/1746950
title: Materials Data on La2Nb4Cu(ClO7)2 by Materials Project

description: La2Nb4Cu(O7Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.77 Å) La–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.35 Å. Cu is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Cu–O bond lengths are 1.82 Å. All Cu–Cl bond lengths are 2.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two Nb atoms. In the second O site, O is bonded in a linear geometry to one Nb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1746951
title: Materials Data on Sr4CeMn5O15 by Materials Project

description: Sr4CeMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.95 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.59–2.75 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ce3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.80+ atoms.
DOI: 10.17188/1746952
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: 10.17188/1746953
title: Materials Data on Na2Zn2P2O11 by Materials Project

description: Na2Zn2P2O11 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one O atom.
DOI: 10.17188/1746954
title: Materials Data on ZrIn3 by Materials Project

description: ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with eight equivalent ZrIn12 cuboctahedra, edges with four equivalent ZrIn12 cuboctahedra, edges with sixteen InZr4In8 cuboctahedra, faces with five equivalent ZrIn12 cuboctahedra, and faces with eight InZr4In8 cuboctahedra. There are a spread of Zr–In bond distances ranging from 3.10–3.34 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight In atoms. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å. In the third In site, In is bonded to four equivalent Zr and eight In atoms to form InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å.
DOI: 10.17188/1746955
title: Materials Data on MgAlCr3FeO8 by Materials Project

description: MgCr3FeAlO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.97 Å) and three longer (2.01 Å) Mg–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CrO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Cr–O bond lengths. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is one shorter (1.96 Å) and three longer (2.03 Å) Fe–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Fe2+, and one Al3+ atom. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form distorted corner-sharing OCr3Fe trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two equivalent Cr3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Mg2+ and three equivalent Cr3+ atoms to form distorted corner-sharing OMgCr3 trigonal pyramids.
DOI: 10.17188/1746956
title: Materials Data on YZnPt2 by Materials Project

description: YPt2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPt2Zn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pt atoms. Both Y–Pt bond lengths are 2.41 Å. Pt is bonded in a linear geometry to one Y and one Zn atom. The Pt–Zn bond length is 2.47 Å. Zn is bonded in a linear geometry to two equivalent Pt atoms.
DOI: 10.17188/1746958
title: Materials Data on GaN 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: 10.17188/1746959
title: Materials Data on Ca3MnH3(SO7)2 by Materials Project

description: (Ca3Mn(SO7)2)2(H2)3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional and consists of six hydrogen molecules and one Ca3Mn(SO7)2 framework. In the Ca3Mn(SO7)2 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent CaO6 pentagonal pyramids. All Mn–O bond lengths are 1.88 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn7+ atom.
DOI: 10.17188/1746960
title: Materials Data on Dy5SbPd2 by Materials Project

description: Dy5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted DySb2Pd4 octahedra that share corners with six equivalent DySb2Pd4 octahedra, corners with sixteen equivalent DySb2Pd3 trigonal bipyramids, and faces with eight equivalent DySb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Pd bond lengths are 3.02 Å. Both Dy–Sb bond lengths are 3.41 Å. In the second Dy site, Dy is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted DySb2Pd3 trigonal bipyramids that share corners with four equivalent DySb2Pd4 octahedra, corners with twelve equivalent DySb2Pd3 trigonal bipyramids, edges with seven equivalent DySb2Pd3 trigonal bipyramids, faces with two equivalent DySb2Pd4 octahedra, and a faceface with one DySb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.99 Å) and two longer (3.00 Å) Dy–Pd bond lengths. Both Dy–Sb bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1746962
title: Materials Data on BaHoCo4O7 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: 10.17188/1746963
title: Materials Data on AlReSi by Materials Project

description: ReAlSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to five equivalent Al and five equivalent Si atoms. There are one shorter (2.63 Å) and four longer (2.66 Å) Re–Al bond lengths. There are four shorter (2.57 Å) and one longer (2.81 Å) Re–Si bond lengths. Al is bonded in a distorted q6 geometry to five equivalent Re and five equivalent Si atoms. There are one shorter (2.63 Å) and four longer (2.66 Å) Al–Si bond lengths. Si is bonded in a 10-coordinate geometry to five equivalent Re and five equivalent Al atoms.
DOI: 10.17188/1746964
title: Materials Data on Na5Mn2P2(CO7)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: 10.17188/1746965
title: Materials Data on GeP by Materials Project

description: GeP is Hittorf-derived structured and crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two GeP ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. All Ge–P bond lengths are 2.37 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Ge–P bond lengths. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.38 Å) and one longer (2.42 Å) Ge–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted trigonal non-coplanar geometry to three Ge3+ atoms. In the second P3- site, P3- is bonded in a distorted trigonal non-coplanar geometry to three Ge3+ atoms. In the third P3- site, P3- is bonded in a distorted T-shaped geometry to three Ge3+ atoms.
DOI: 10.17188/1746966
title: Materials Data on Ga3SiNi4 by Materials Project

description: Ni4Ga3Si crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to six equivalent Ga and one Si atom. There are three shorter (2.44 Å) and three longer (2.56 Å) Ni–Ga bond lengths. The Ni–Si bond length is 2.30 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to five equivalent Ga and two equivalent Si atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.54 Å. There are one shorter (2.37 Å) and one longer (2.56 Å) Ni–Si bond lengths. Ga is bonded in a 7-coordinate geometry to seven Ni and two equivalent Si atoms. Both Ga–Si bond lengths are 2.87 Å. Si is bonded in a 7-coordinate geometry to seven Ni and six equivalent Ga atoms.
DOI: 10.17188/1746968
title: Materials Data on TaCr3(CuS4)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: 10.17188/1746969
title: Materials Data on K2LaBr5 by Materials Project

description: K2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.39–3.62 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one La3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4La trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one La3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4La trigonal bipyramids.
DOI: 10.17188/1746970
title: Materials Data on Bi3Au by Materials Project

description: AuBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Bi atoms to form AuBi12 cuboctahedra that share corners with twelve equivalent AuBi12 cuboctahedra, edges with twenty-four equivalent BiBi8Au4 cuboctahedra, faces with six equivalent AuBi12 cuboctahedra, and faces with twelve equivalent BiBi8Au4 cuboctahedra. All Au–Bi bond lengths are 3.41 Å. Bi is bonded to four equivalent Au and eight equivalent Bi atoms to form distorted BiBi8Au4 cuboctahedra that share corners with twelve equivalent BiBi8Au4 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with sixteen equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with fourteen equivalent BiBi8Au4 cuboctahedra. All Bi–Bi bond lengths are 3.41 Å.