cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653143
title: Materials Data on Zn3Se3O10 by Materials Project

description: Zn3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.07–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zn–O bond distances ranging from 2.05–2.23 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.69 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1653144
title: Materials Data on Y6Zn(GeS7)2 by Materials Project

description: Y6Zn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.18 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.05 Å. Zn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.54 Å) and three longer (2.61 Å) Zn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Zn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Zn2+ atom.
DOI: 10.17188/1653145
title: Materials Data on Mn11ZnO16 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: 10.17188/1653146
title: Materials Data on Yb3Zr by Materials Project

description: Yb3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Zr atoms to form distorted YbYb8Zr4 cuboctahedra that share corners with four equivalent ZrYb12 cuboctahedra, corners with fourteen equivalent YbYb8Zr4 cuboctahedra, edges with six equivalent ZrYb12 cuboctahedra, edges with twelve equivalent YbYb8Zr4 cuboctahedra, faces with four equivalent ZrYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Zr4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.48–3.80 Å. There are two shorter (3.53 Å) and two longer (3.64 Å) Yb–Zr bond lengths. Zr is bonded to twelve equivalent Yb atoms to form ZrYb12 cuboctahedra that share corners with six equivalent ZrYb12 cuboctahedra, corners with twelve equivalent YbYb8Zr4 cuboctahedra, edges with eighteen equivalent YbYb8Zr4 cuboctahedra, faces with eight equivalent ZrYb12 cuboctahedra, and faces with twelve equivalent YbYb8Zr4 cuboctahedra.
DOI: 10.17188/1653147
title: Materials Data on Rb3Pd by Materials Project

description: Rb3Pd crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two Rb3Pd frameworks. Rb is bonded in a distorted single-bond geometry to two Pd atoms. There are one shorter (3.25 Å) and one longer (4.23 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a cuboctahedral geometry to twelve equivalent Rb atoms. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent Rb atoms.
DOI: 10.17188/1653148
title: Materials Data on Li3V5O8 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: 10.17188/1653149
title: Materials Data on Ba2PrIrO6 by Materials Project

description: Ba2PrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.34 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Pr–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.
DOI: 10.17188/1653150
title: Materials Data on Dy3AlNi8 by Materials Project

description: Dy3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.84 Å) and three longer (3.08 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.01 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.92 Å) and twelve longer (3.22 Å) Dy–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Dy, six Ni, and one Al atom to form distorted NiDy5AlNi6 cuboctahedra that share corners with two equivalent AlDy6Ni6 cuboctahedra, corners with fifteen equivalent NiDy5AlNi6 cuboctahedra, edges with eight equivalent NiDy5AlNi6 cuboctahedra, faces with three equivalent AlDy6Ni6 cuboctahedra, and faces with eleven equivalent NiDy5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.57 Å. The Ni–Al bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. Al is bonded to six equivalent Dy and six equivalent Ni atoms to form distorted AlDy6Ni6 cuboctahedra that share corners with twelve equivalent NiDy5AlNi6 cuboctahedra, edges with six equivalent AlDy6Ni6 cuboctahedra, and faces with eighteen equivalent NiDy5AlNi6 cuboctahedra.
DOI: 10.17188/1653151
title: Materials Data on Mn3Al2F15 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: 10.17188/1653153
title: Materials Data on SrPrMn2O6 by Materials Project

description: SrPrMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.07 Å. Pr3+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.57 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1653154
title: Materials Data on Ba4Cu3ReO12 by Materials Project

description: Ba4ReCu3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ReO6 octahedra, and faces with six equivalent CuO6 octahedra. All Ba–O bond lengths are 2.89 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.89 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.19 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re7+, and one Cu3+ atom.
DOI: 10.17188/1653155
title: Materials Data on SbXeF7 by Materials Project

description: XeSbF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSbF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.27 Å) Xe–F bond lengths. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.07 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1653156
title: Materials Data on Zr5Sb3O by Materials Project

description: Zr5Sb3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent O2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.93–3.24 Å. Both Zr–O bond lengths are 2.43 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 2.96 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. O2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing OZr6 octahedra.
DOI: 10.17188/1653157
title: Materials Data on Dy3(SbPd2)4 by Materials Project

description: Dy3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Dy–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.34 Å) Dy–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Dy and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Dy and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Dy and eight Pd atoms to form SbDy4Pd8 cuboctahedra that share corners with four equivalent SbDy4Pd8 cuboctahedra, edges with two equivalent SbDy6 octahedra, and faces with eight equivalent SbDy4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Dy atoms to form edge-sharing SbDy6 octahedra.
DOI: 10.17188/1653158
title: Materials Data on Na5FeO4 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: 10.17188/1653160
title: Materials Data on Cd2Hg2H(SO5)2 by Materials Project

description: Hg2Cd2H(SO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with two equivalent CdHO5 square pyramids, corners with four equivalent SO4 tetrahedra, and edges with two equivalent CdHO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.10–2.74 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.80 Å) Hg–O bond lengths. Cd2+ is bonded to one H1+ and five O2- atoms to form distorted CdHO5 square pyramids that share a cornercorner with one HgO6 octahedra, a cornercorner with one CdHO5 square pyramid, corners with three equivalent SO4 tetrahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one CdHO5 square pyramid. The corner-sharing octahedral tilt angles are 67°. The Cd–H bond length is 2.48 Å. There are a spread of Cd–O bond distances ranging from 2.24–2.36 Å. H1+ is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with three equivalent CdHO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.
DOI: 10.17188/1653167
title: Materials Data on Pr2(CuSn)3 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: 10.17188/1653168
title: Materials Data on Sm2GeRu3 by Materials Project

description: Sm2Ru3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Sm, nine equivalent Ru, and three equivalent Ge atoms. There are one shorter (3.13 Å) and three longer (3.37 Å) Sm–Sm bond lengths. There are three shorter (3.00 Å) and six longer (3.21 Å) Sm–Ru bond lengths. All Sm–Ge bond lengths are 3.27 Å. Ru is bonded to six equivalent Sm, four equivalent Ru, and two equivalent Ge atoms to form distorted RuSm6Ge2Ru4 cuboctahedra that share corners with four equivalent GeSm6Ru6 cuboctahedra, corners with fourteen equivalent RuSm6Ge2Ru4 cuboctahedra, edges with six equivalent RuSm6Ge2Ru4 cuboctahedra, faces with six equivalent GeSm6Ru6 cuboctahedra, and faces with twelve equivalent RuSm6Ge2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.80 Å. Both Ru–Ge bond lengths are 2.61 Å. Ge is bonded to six equivalent Sm and six equivalent Ru atoms to form GeSm6Ru6 cuboctahedra that share corners with six equivalent GeSm6Ru6 cuboctahedra, corners with twelve equivalent RuSm6Ge2Ru4 cuboctahedra, edges with six equivalent GeSm6Ru6 cuboctahedra, and faces with eighteen equivalent RuSm6Ge2Ru4 cuboctahedra.
DOI: 10.17188/1653169
title: Materials Data on NaP7 by Materials Project

description: NaP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded to six P+0.14- atoms to form distorted NaP6 pentagonal pyramids that share corners with two equivalent NaP6 pentagonal pyramids and corners with eight PNaP3 tetrahedra. There are a spread of Na–P bond distances ranging from 2.99–3.10 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form distorted PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids, corners with seven PNaP3 tetrahedra, and an edgeedge with one PNa2P2 tetrahedra. There are two shorter (2.22 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to two equivalent Na1+ and two equivalent P+0.14- atoms to form a mixture of distorted edge and corner-sharing PNa2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the third P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids and corners with nine PNaP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms.
DOI: 10.17188/1653171
title: Materials Data on Dy2MgCd by Materials Project

description: MgDy2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Mg–Dy bond lengths are 3.26 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Dy–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1653172
title: Materials Data on LaMg2 by Materials Project

description: Mg2La crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four equivalent La atoms. There are two shorter (3.16 Å) and two longer (3.24 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent La atoms to form MgLa6Mg6 cuboctahedra that share corners with eighteen equivalent LaLa3Mg9 cuboctahedra, edges with six equivalent MgLa6Mg6 cuboctahedra, faces with two equivalent MgLa6Mg6 cuboctahedra, and faces with six equivalent LaLa3Mg9 cuboctahedra. All Mg–La bond lengths are 3.51 Å. La is bonded to nine Mg and three equivalent La atoms to form LaLa3Mg9 cuboctahedra that share corners with nine equivalent MgLa6Mg6 cuboctahedra, corners with nine equivalent LaLa3Mg9 cuboctahedra, edges with six equivalent LaLa3Mg9 cuboctahedra, faces with three equivalent MgLa6Mg6 cuboctahedra, and faces with five equivalent LaLa3Mg9 cuboctahedra. All La–La bond lengths are 3.51 Å.