cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711700
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a distorted trigonal pyramidal geometry to four Se2- atoms. All Ce–Se bond lengths are 2.71 Å. In the second Ce4+ site, Ce4+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.74–2.77 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1711701
title: Materials Data on ZnC4S4(NO6)2 by Materials Project

description: ZnC2S4(NO5)2(CO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules and one ZnC2S4(NO5)2 cluster. In the ZnC2S4(NO5)2 cluster, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.55 Å. C4+ is bonded in a single-bond geometry to one N3+ atom. The C–N bond length is 1.19 Å. N3+ is bonded in a linear geometry to one C4+ and one S atom. The N–S bond length is 1.66 Å. There are two inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. In the second S site, S is bonded in a water-like geometry to one N3+ and one O2- atom. The S–O bond length is 1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one S atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.24 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1711702
title: Materials Data on SrLaCd2 by Materials Project

description: SrLaCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrLaCd2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Cd atoms. Both Sr–Cd bond lengths are 3.52 Å. La is bonded in a linear geometry to two equivalent Cd atoms. Both La–Cd bond lengths are 3.20 Å. Cd is bonded in a linear geometry to one Sr and one La atom.
DOI: 10.17188/1711703
title: Materials Data on Tb3Se2NO by Materials Project

description: Tb3NSe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to two equivalent N3-, three equivalent Se2-, and two equivalent O2- atoms. Both Tb–N bond lengths are 2.35 Å. There are one shorter (3.06 Å) and two longer (3.10 Å) Tb–Se bond lengths. There are one shorter (2.30 Å) and one longer (2.33 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to one N3-, three Se2-, and two equivalent O2- atoms. The Tb–N bond length is 2.24 Å. There are one shorter (2.96 Å) and two longer (3.04 Å) Tb–Se bond lengths. Both Tb–O bond lengths are 2.29 Å. In the third Tb3+ site, Tb3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing TbSe5N octahedra. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Se bond distances ranging from 2.86–3.23 Å. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share corners with five equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, corners with two equivalent OTb4 tetrahedra, and edges with two equivalent OTb4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form distorted SeTb5 square pyramids that share corners with two equivalent OTb4 tetrahedra, corners with five equivalent NTb4 tetrahedra, edges with four equivalent SeTb5 square pyramids, and an edgeedge with one OTb4 tetrahedra. O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with two equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, corners with two equivalent OTb4 tetrahedra, an edgeedge with one SeTb5 square pyramid, an edgeedge with one OTb4 tetrahedra, and edges with two equivalent NTb4 tetrahedra.
DOI: 10.17188/1711705
title: Materials Data on HgAu3 by Materials Project

description: Au3Hg is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to twelve Au+0.33- atoms to form AuAu12 cuboctahedra that share corners with six equivalent AuAu12 cuboctahedra, corners with twelve equivalent HgHg6Au6 cuboctahedra, edges with eighteen AuAu12 cuboctahedra, faces with two equivalent HgHg6Au6 cuboctahedra, and faces with eighteen AuAu12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.06 Å) Au–Au bond lengths. In the second Au+0.33- site, Au+0.33- is bonded to nine Au+0.33- and three equivalent Hg1+ atoms to form distorted AuHg3Au9 cuboctahedra that share corners with eighteen equivalent AuHg3Au9 cuboctahedra, edges with six equivalent HgHg6Au6 cuboctahedra, edges with twelve AuAu12 cuboctahedra, faces with six equivalent HgHg6Au6 cuboctahedra, and faces with fourteen AuAu12 cuboctahedra. All Au–Au bond lengths are 3.06 Å. All Au–Hg bond lengths are 3.05 Å. Hg1+ is bonded to six equivalent Au+0.33- and six equivalent Hg1+ atoms to form distorted HgHg6Au6 cuboctahedra that share corners with six equivalent HgHg6Au6 cuboctahedra, corners with twelve equivalent AuAu12 cuboctahedra, edges with six equivalent HgHg6Au6 cuboctahedra, edges with twelve equivalent AuHg3Au9 cuboctahedra, faces with six equivalent HgHg6Au6 cuboctahedra, and faces with fourteen AuAu12 cuboctahedra. All Hg–Hg bond lengths are 3.06 Å.
DOI: 10.17188/1711706
title: Materials Data on KFe(SO4)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: 10.17188/1711707
title: Materials Data on Ba(CO2)2 by Materials Project

description: BaC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom.
DOI: 10.17188/1711708
title: Materials Data on Sr2Mn2O5 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: 10.17188/1711709
title: Materials Data on Li2VP3O10 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: 10.17188/1711710
title: Materials Data on Zn3Ni by Materials Project

description: NiZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent NiZn12 cuboctahedra, corners with twelve equivalent ZnZn8Ni4 cuboctahedra, edges with eighteen equivalent ZnZn8Ni4 cuboctahedra, faces with eight equivalent NiZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Ni4 cuboctahedra. There are six shorter (2.62 Å) and six longer (2.66 Å) Ni–Zn bond lengths. Zn is bonded to four equivalent Ni and eight equivalent Zn atoms to form distorted ZnZn8Ni4 cuboctahedra that share corners with four equivalent NiZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Ni4 cuboctahedra, edges with six equivalent NiZn12 cuboctahedra, edges with twelve equivalent ZnZn8Ni4 cuboctahedra, faces with four equivalent NiZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Ni4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.72 Å.
DOI: 10.17188/1711711
title: Materials Data on Li10Mn3Co2Ni3O16 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: 10.17188/1711712
title: Materials Data on ErCoSi3 by Materials Project

description: ErCoSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Er–Si bond distances ranging from 2.95–3.12 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.27 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Co1+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.78 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Er3+, one Co1+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Co1+, and five Si+1.33- atoms. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1711713
title: Materials Data on FeHO2 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: 10.17188/1711714
title: Materials Data on YbPdO3 by Materials Project

description: YbPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Yb–O bond lengths are 2.78 Å. Pd4+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Yb2+ and two equivalent Pd4+ atoms to form a mixture of distorted edge, face, and corner-sharing OYb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1711715
title: Materials Data on LiCo5O7F 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: 10.17188/1711718
title: Materials Data on PtC4I4N by Materials Project

description: Pt2C4NI8C4N crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of four C4N clusters and two Pt2C4NI8 ribbons oriented in the (0, 0, 1) direction. In each C4N cluster, there are two inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.38 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.71 Å. N3- is bonded in a 2-coordinate geometry to four C+2.25+ atoms. In each Pt2C4NI8 ribbon, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pt–I bond distances ranging from 2.66–2.72 Å. In the second Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pt–I bond distances ranging from 2.57–2.63 Å. There are two inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted bent 120 degrees geometry to one C+2.25+ and one I1- atom. The C–C bond length is 1.31 Å. The C–I bond length is 2.92 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one C+2.25+ and one N3- atom. The C–N bond length is 1.24 Å. N3- is bonded in a linear geometry to two equivalent C+2.25+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Pt2- atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two Pt2- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to one Pt2- and two equivalent C+2.25+ atoms.
DOI: 10.17188/1711720
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.02 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.91 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.24 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are two shorter (2.40 Å) and two longer (2.78 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. There are two shorter (2.40 Å) and two longer (2.83 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded to two equivalent Mg and four Si atoms to form distorted edge-sharing SiMg2Si4 octahedra. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1711722
title: Materials Data on V2CoSe4 by Materials Project

description: V2CoSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of V–Se bond distances ranging from 2.42–2.71 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are two shorter (2.43 Å) and four longer (2.48 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1711723
title: Materials Data on CaScTl2 by Materials Project

description: CaScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaScTl2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.11 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.85 Å. Tl is bonded in a linear geometry to one Ca and one Sc atom.
DOI: 10.17188/1711724
title: Materials Data on Na4CoAuO5 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: 10.17188/1711725
title: Materials Data on Er3Sc2Al3O12 by Materials Project

description: Er3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.45 Å) Er–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1711726
title: Materials Data on CdAu by Materials Project

description: AuCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Au is bonded in a 12-coordinate geometry to six equivalent Cd atoms. All Au–Cd bond lengths are 2.95 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Au atoms.
DOI: 10.17188/1711727
title: Materials Data on Cr4OF11 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: 10.17188/1711728
title: Materials Data on Li2CrP2O7 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: 10.17188/1711729
title: Materials Data on Mg3Au13 by Materials Project

description: Mg3Au13 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.93–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form MgAu12 cuboctahedra that share corners with four equivalent AuAu12 cuboctahedra, corners with eight MgAu12 cuboctahedra, edges with four equivalent AuAu12 cuboctahedra, a faceface with one AuAu12 cuboctahedra, and faces with five MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.94 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form MgAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, edges with four equivalent AuAu12 cuboctahedra, a faceface with one AuAu12 cuboctahedra, and faces with four equivalent MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. There are nine inequivalent Au+0.46- sites. In the first Au+0.46- site, Au+0.46- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.46- site, Au+0.46- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and four Au+0.46- atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Au–Au bond lengths. In the third Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fourth Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fifth Au+0.46- site, Au+0.46- is bonded to twelve Au+0.46- atoms to form AuAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, a faceface with one MgAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are four shorter (2.93 Å) and four longer (2.99 Å) Au–Au bond lengths. In the sixth Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the seventh Au+0.46- site, Au+0.46- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and four Au+0.46- atoms. Both Au–Au bond lengths are 2.95 Å. In the eighth Au+0.46- site, Au+0.46- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the ninth Au+0.46- site, Au+0.46- is bonded to twelve Au+0.46- atoms to form AuAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, a faceface with one MgAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra.