cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753058
title: Materials Data on Ba2SmUO6 by Materials Project

description: Ba2USmO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent SmO6 octahedra. All Ba–O bond lengths are 3.15 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.30 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Sm3+ atom.
DOI: 10.17188/1753059
title: Materials Data on CrFeO3 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: 10.17188/1753060
title: Materials Data on CaZrAl9BO18 by Materials Project

description: CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.44 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with two equivalent OZrAl3 tetrahedra, corners with three OCaAl3 trigonal pyramids, and edges with three OCaAl3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share a cornercorner with one OZrAl3 tetrahedra, corners with five OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 trigonal pyramids that share corners with two equivalent OZrAl3 tetrahedra, corners with five OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra.
DOI: 10.17188/1753061
title: Materials Data on La23Cd4Ir7 by Materials Project

description: La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.
DOI: 10.17188/1753062
title: Materials Data on LiTi2BiO6 by Materials Project

description: LiTi2BiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.34 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are three shorter (1.86 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.40 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Bi3+ atom.
DOI: 10.17188/1753064
title: Materials Data on Tm5Te4Se by Materials Project

description: Tm5Te4Se is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Te atoms to form TmTe6 octahedra that share corners with six TmTe4Se2 octahedra and edges with twelve TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Tm–Te bond lengths are 3.03 Å. In the second Tm site, Tm is bonded to four Te and two equivalent Se atoms to form a mixture of edge and corner-sharing TmTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (3.09 Å) and three longer (3.12 Å) Tm–Te bond lengths. Both Tm–Se bond lengths are 2.79 Å. In the third Tm site, Tm is bonded to five Te and one Se atom to form a mixture of distorted edge and corner-sharing TmTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tm–Te bond distances ranging from 3.04–3.18 Å. The Tm–Se bond length is 2.75 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six Tm atoms to form TeTm6 octahedra that share a cornercorner with one SeTm6 octahedra, corners with five TeTm6 octahedra, edges with two equivalent SeTm6 octahedra, and edges with ten TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second Te site, Te is bonded to six Tm atoms to form TeTm6 octahedra that share corners with two equivalent SeTm6 octahedra, corners with four TeTm6 octahedra, edges with three equivalent SeTm6 octahedra, and edges with nine TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with six TeTm6 octahedra, edges with two equivalent SeTm6 octahedra, and edges with ten TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.
DOI: 10.17188/1753065
title: Materials Data on Pr3Re2O9 by Materials Project

description: Pr3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.96 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.69 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.83 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.95 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Pr3+ and one Re+4.50+ atom to form a mixture of distorted corner and edge-sharing OPr3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Pr3+ and one Re+4.50+ atom to form a mixture of distorted corner and edge-sharing OPr3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded to three Pr3+ and one Re+4.50+ atom to form a mixture of distorted corner and edge-sharing OPr3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Re+4.50+ atoms.
DOI: 10.17188/1753066
title: Materials Data on CeZn2 by Materials Project

description: Zn2Ce crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.08–3.34 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.80 Å.
DOI: 10.17188/1753067
title: Materials Data on LiNO3 by Materials Project

description: LiNO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. N5+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All N–O bond lengths are 2.06 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent N5+ atoms.
DOI: 10.17188/1753069
title: Materials Data on NiP2O7 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: 10.17188/1753070
title: Materials Data on Cs2IrCl5O by Materials Project

description: Cs2IrOCl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine Cl1- atoms. Both Cs–O bond lengths are 3.66 Å. There are a spread of Cs–Cl bond distances ranging from 3.62–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.61–3.89 Å. Ir5+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Ir–O bond length is 1.81 Å. There are four shorter (2.37 Å) and one longer (2.41 Å) Ir–Cl bond lengths. O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ir5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ir5+ atom.
DOI: 10.17188/1753071
title: Materials Data on LiTaN2 by Materials Project

description: LiTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Li–N bond lengths are 2.24 Å. Ta5+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent LiN6 octahedra, edges with six equivalent LiN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. All Ta–N bond lengths are 2.14 Å. N3- is bonded to three equivalent Li1+ and three equivalent Ta5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–48°.
DOI: 10.17188/1753072
title: Materials Data on Li3Fe3NiO8 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: 10.17188/1753073
title: Materials Data on SrCaMgSi2O7 by Materials Project

description: SrCaMgSi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.86 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Mg–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one Si4+ atom.
DOI: 10.17188/1753074
title: Materials Data on Mn4OF6 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: 10.17188/1753076
title: Materials Data on CaMn28 by Materials Project

description: CaMn28 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are twelve shorter (2.79 Å) and four longer (2.83 Å) Ca–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Ca and fifteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.50–2.86 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Ca and eleven Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.23–2.60 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are two shorter (2.59 Å) and four longer (2.61 Å) Mn–Mn bond lengths.
DOI: 10.17188/1753077
title: Materials Data on Fe3O4 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: 10.17188/1753079
title: Materials Data on NiOF2 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: 10.17188/1753080
title: Materials Data on LaMg2W3S8 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: 10.17188/1753081
title: Materials Data on LaYZn2 by Materials Project

description: LaYZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYZn2 ribbons oriented in the (0, 1, 0) direction. La is bonded in a linear geometry to two equivalent Zn atoms. Both La–Zn bond lengths are 3.03 Å. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 2.96 Å. Zn is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1753082
title: Materials Data on HfMg6Ni by Materials Project

description: Mg6HfNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Ni atoms to form distorted MgHf2Mg8Ni2 cuboctahedra that share corners with four equivalent HfMg10Ni2 cuboctahedra, corners with four equivalent NiHf2Mg10 cuboctahedra, corners with ten equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent HfMg10Ni2 cuboctahedra, edges with two equivalent NiHf2Mg10 cuboctahedra, edges with six MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.07 Å. There are one shorter (3.08 Å) and one longer (3.15 Å) Mg–Hf bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent Hf, and two equivalent Ni atoms. There are one shorter (3.07 Å) and one longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.03 Å. Both Mg–Ni bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Mg–Mg bond lengths are 2.97 Å. Both Mg–Ni bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with six equivalent MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg10Ni2 cuboctahedra, edges with eight equivalent MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with six MgHf2Mg8Ni2 cuboctahedra, and faces with six equivalent NiHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.00 Å. Hf is bonded to ten Mg and two equivalent Ni atoms to form distorted HfMg10Ni2 cuboctahedra that share corners with four equivalent NiHf2Mg10 cuboctahedra, corners with six equivalent HfMg10Ni2 cuboctahedra, corners with eight equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent NiHf2Mg10 cuboctahedra, edges with eight MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Ni2 cuboctahedra. Both Hf–Ni bond lengths are 2.97 Å. Ni is bonded to ten Mg and two equivalent Hf atoms to form NiHf2Mg10 cuboctahedra that share corners with four equivalent HfMg10Ni2 cuboctahedra, corners with six equivalent NiHf2Mg10 cuboctahedra, corners with eight equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent HfMg10Ni2 cuboctahedra, edges with four equivalent MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with ten MgHf2Mg8Ni2 cuboctahedra.
DOI: 10.17188/1753083
title: Materials Data on ThMgAu2 by Materials Project

description: MgThAu2 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 Au atoms. All Mg–Au bond lengths are 3.09 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Th–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Th atoms.