cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683005
title: Materials Data on PrYSi2O7 by Materials Project

description: PrYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.58 Å. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.46 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 65–77°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom.
DOI: 10.17188/1683006
title: Materials Data on Tm4Ir by Materials Project

description: Tm4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tm4Ir clusters. Tm is bonded in a single-bond geometry to one Ir atom. The Tm–Ir bond length is 2.57 Å. Ir is bonded in a tetrahedral geometry to four equivalent Tm atoms.
DOI: 10.17188/1683007
title: Materials Data on K2Ti(TeO4)3 by Materials Project

description: K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te6+ atoms.
DOI: 10.17188/1683008
title: Materials Data on YZr2Co9 by Materials Project

description: YZr2Co9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.11 Å) and one longer (3.35 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.81–3.05 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to one Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form distorted CoY2Zr3Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the second Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form distorted CoYZr4Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fourth Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoY2Zr3Co7 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoY2Zr3Co7 cuboctahedra.
DOI: 10.17188/1683009
title: Materials Data on Na2LiAuCl6 by Materials Project

description: Na2LiAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Na–Cl bond lengths are 3.53 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.49 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.50 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Au3+ atom.
DOI: 10.17188/1683010
title: Materials Data on Ce2SiPd14 by Materials Project

description: Ce2Pd14Si crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Pd atoms. There are a spread of Ce–Pd bond distances ranging from 3.08–3.21 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ce–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Ce, one Pd, and one Si atom. The Pd–Pd bond length is 2.91 Å. The Pd–Si bond length is 2.41 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Ce, two equivalent Pd, and one Si atom. Both Pd–Pd bond lengths are 2.91 Å. The Pd–Si bond length is 2.47 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to two Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.64 Å. In the fourth Pd site, Pd is bonded to two equivalent Ce and ten Pd atoms to form a mixture of face and corner-sharing PdCe2Pd10 cuboctahedra. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1683011
title: Materials Data on ThNiGe2 by Materials Project

description: ThNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Th–Ni bond lengths are 3.26 Å. There are a spread of Th–Ge bond distances ranging from 3.18–3.27 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Th and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.33–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Th, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ni atoms.
DOI: 10.17188/1683012
title: Materials Data on Mn2Tl2O7 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: 10.17188/1683013
title: Materials Data on Pr2MgS4 by Materials Project

description: MgPr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.55 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent PrS6 octahedra. All Pr–S bond lengths are 2.87 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Pr3+ atoms.
DOI: 10.17188/1683014
title: Materials Data on Sm2In3Ni by Materials Project

description: Sm2NiIn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Ni and ten In atoms. Both Sm–Ni bond lengths are 3.08 Å. There are a spread of Sm–In bond distances ranging from 3.29–3.69 Å. In the second Sm site, Sm is bonded to four equivalent Ni and eight In atoms to form a mixture of face and edge-sharing SmIn8Ni4 cuboctahedra. All Sm–Ni bond lengths are 3.32 Å. There are a spread of Sm–In bond distances ranging from 3.13–3.44 Å. Ni is bonded in a 9-coordinate geometry to six Sm and three In atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Ni–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Sm and three In atoms. There are two shorter (2.86 Å) and one longer (2.87 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to six Sm, two equivalent Ni, and one In atom. In the third In site, In is bonded in a 1-coordinate geometry to six Sm, one Ni, and two equivalent In atoms.
DOI: 10.17188/1683015
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with four FeF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–F bond distances ranging from 1.78–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Li–F bond distances ranging from 1.81–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.87–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.02–2.22 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.98–2.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom.
DOI: 10.17188/1683016
title: Materials Data on Mg3ScZn8 by Materials Project

description: Mg3ScZn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Mg, three equivalent Sc, and twelve Zn atoms. The Mg–Mg bond length is 3.28 Å. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Sc bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.04–3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. All Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.08 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Sc, and twelve Zn atoms. The Mg–Sc bond length is 3.24 Å. There are a spread of Mg–Zn bond distances ranging from 3.05–3.11 Å. Sc is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Sc–Zn bond distances ranging from 3.04–3.07 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to four Mg, two equivalent Sc, and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg4Sc2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.69 Å. In the second Zn site, Zn is bonded to four Mg, two equivalent Sc, and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg4Sc2Zn6 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.69 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to five Mg, one Sc, and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg5ScZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.66 Å. In the fourth Zn site, Zn is bonded to five Mg, one Sc, and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg5ScZn6 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Mg, three equivalent Sc, and six Zn atoms to form ZnMg3Sc3Zn6 cuboctahedra that share corners with twelve ZnMg4Sc2Zn6 cuboctahedra, edges with six equivalent ZnMg3Sc3Zn6 cuboctahedra, and faces with twenty ZnMg4Sc2Zn6 cuboctahedra. In the sixth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnMg4Sc2Zn6 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, and faces with twenty ZnMg4Sc2Zn6 cuboctahedra.
DOI: 10.17188/1683018
title: Materials Data on Cs2I4O11 by Materials Project

description: Cs2O11I4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.30–3.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent I5+ atoms. All O–I bond lengths are 2.17 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent I5+ atoms. All O–I bond lengths are 2.15 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1683019
title: Materials Data on MoN2OF5 by Materials Project

description: MoOF5N2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules and four MoOF5 clusters. In each MoOF5 cluster, Mo5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Mo–O bond length is 1.81 Å. There is four shorter (1.89 Å) and one longer (1.95 Å) Mo–F bond length. O2- is bonded in a single-bond geometry to one Mo5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom.
DOI: 10.17188/1683020
title: Materials Data on Ti3Fe5O12 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: 10.17188/1683021
title: Materials Data on Tl3Sn by Materials Project

description: Tl3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded in a 12-coordinate geometry to eight equivalent Tl and four equivalent Sn atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.60 Å. There are two shorter (3.46 Å) and two longer (3.52 Å) Tl–Sn bond lengths. Sn is bonded to twelve equivalent Tl atoms to form a mixture of corner and face-sharing SnTl12 cuboctahedra.
DOI: 10.17188/1683022
title: Materials Data on Cd2PdPt by Materials Project

description: PtPdCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtPdCd2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Cd atoms. Both Pt–Cd bond lengths are 2.59 Å. Pd is bonded in a linear geometry to two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.62 Å. Cd is bonded in a linear geometry to one Pt and one Pd atom.
DOI: 10.17188/1683023
title: Materials Data on TiSiPd by Materials Project

description: PdTiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.65–2.76 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.54 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1683024
title: Materials Data on MgCu3 by Materials Project

description: MgCu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cu atoms to form MgCu12 cuboctahedra that share corners with four equivalent MgCu12 cuboctahedra, corners with eight equivalent CuMg4Cu8 cuboctahedra, edges with eight equivalent MgCu12 cuboctahedra, edges with sixteen equivalent CuMg4Cu8 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with fourteen CuMg4Cu8 cuboctahedra. There are four shorter (2.64 Å) and eight longer (2.67 Å) Mg–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Mg and eight equivalent Cu atoms to form distorted CuMg4Cu8 cuboctahedra that share corners with four equivalent CuMg4Cu8 cuboctahedra, corners with eight equivalent MgCu12 cuboctahedra, edges with twenty-four CuMg4Cu8 cuboctahedra, faces with six equivalent MgCu12 cuboctahedra, and faces with twelve CuMg4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to four equivalent Mg and eight Cu atoms to form distorted CuMg4Cu8 cuboctahedra that share corners with twelve equivalent CuMg4Cu8 cuboctahedra, edges with eight equivalent MgCu12 cuboctahedra, edges with sixteen CuMg4Cu8 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with fourteen CuMg4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å.