cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748387
title: Materials Data on Sn4Ir by Materials Project

description: IrSn4 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two IrSn4 sheets oriented in the (0, 1, 0) direction. Ir is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) Ir–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to two equivalent Ir atoms.
DOI: 10.17188/1748388
title: Materials Data on Li4Ti2Ni3O10 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: 10.17188/1748389
title: Materials Data on V6CuO15 by Materials Project

description: V6CuO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.31 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.19 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.34 Å. Cu1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.83+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+4.83+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms.
DOI: 10.17188/1748390
title: Materials Data on CaSe2O7 by Materials Project

description: CaSe2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–2.43 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Se6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.
DOI: 10.17188/1748391
title: Materials Data on Sr3FeMoO7 by Materials Project

description: Sr3FeMoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mo–O bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OSr5Mo octahedra. The corner-sharing octahedra tilt angles range from 6–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with four OSr5Mo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1748392
title: Materials Data on Ba(FeSe2)2 by Materials Project

description: BaFe2Se4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with eight equivalent BaSe12 cuboctahedra, edges with eight equivalent FeSe4 tetrahedra, and faces with two equivalent BaSe12 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.69 Å) Ba–Se bond lengths. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent BaSe12 cuboctahedra, edges with four equivalent BaSe12 cuboctahedra, and edges with two equivalent FeSe4 tetrahedra. All Fe–Se bond lengths are 2.27 Å. Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1748393
title: Materials Data on NdIn2Cu9 by Materials Project

description: NdCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.12 Å) and eight longer (3.37 Å) Nd–Cu bond lengths. All Nd–In bond lengths are 3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuNd2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuNd2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.56 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to two equivalent Nd, eight Cu, and two equivalent In atoms to form distorted CuNd2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuNd2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.76 Å. Both Cu–In bond lengths are 2.95 Å. In the third Cu site, Cu is bonded to two equivalent Nd, seven Cu, and three equivalent In atoms to form CuNd2In3Cu7 cuboctahedra that share corners with eighteen CuIn4Cu8 cuboctahedra, edges with nine CuNd2In2Cu8 cuboctahedra, and faces with twenty CuIn4Cu8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.55 Å) Cu–Cu bond lengths. There are one shorter (2.71 Å) and two longer (2.87 Å) Cu–In bond lengths. In is bonded in a 6-coordinate geometry to two equivalent Nd, twelve Cu, and one In atom. The In–In bond length is 2.95 Å.
DOI: 10.17188/1748394
title: Materials Data on Na4H4PdPt by Materials Project

description: Na4PtPdH4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five H1- atoms to form a mixture of edge and corner-sharing NaH5 square pyramids. There are one shorter (2.40 Å) and four longer (2.58 Å) Na–H bond lengths. In the second Na1+ site, Na1+ is bonded to five H1- atoms to form a mixture of distorted edge and corner-sharing NaH5 square pyramids. There are one shorter (2.42 Å) and four longer (2.58 Å) Na–H bond lengths. Pt2- is bonded in a linear geometry to two equivalent H1- atoms. Both Pt–H bond lengths are 1.67 Å. Pd2+ is bonded in a linear geometry to two equivalent H1- atoms. Both Pd–H bond lengths are 1.70 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five Na1+ and one Pt2- atom to form a mixture of edge and corner-sharing HNa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second H1- site, H1- is bonded to five Na1+ and one Pd2+ atom to form HNa5Pd octahedra that share corners with five equivalent HNa5Pd octahedra and edges with eight HNa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1748395
title: Materials Data on Li4Co3Ni2Sb3O16 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: 10.17188/1748396
title: Materials Data on Ba(Cd2Pt)2 by Materials Project

description: Ba(PtCd2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba is bonded to six equivalent Pt atoms to form a mixture of distorted edge and corner-sharing BaPt6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.37 Å) and four longer (3.50 Å) Ba–Pt bond lengths. Pt is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent Cd atoms. There are four shorter (2.83 Å) and two longer (2.85 Å) Pt–Cd bond lengths. Cd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt atoms.
DOI: 10.17188/1748397
title: Materials Data on Al2SiO6 by Materials Project

description: Al2SiO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.
DOI: 10.17188/1748399
title: Materials Data on Na2Si3SnO11 by Materials Project

description: Na2SnSi3O11 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.49–2.52 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with six SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom.
DOI: 10.17188/1748400
title: Materials Data on LuO2 by Materials Project

description: LuO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Lu atoms. In the second O site, O is bonded to four equivalent Lu atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.
DOI: 10.17188/1748401
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There is four shorter (1.96 Å) and two longer (1.97 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.33+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1748402
title: Materials Data on Ca(NiO2)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: 10.17188/1748403
title: Materials Data on ScBN2 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: 10.17188/1748404
title: Materials Data on Mg3Si2O9 by Materials Project

description: (MgO2)3Mg3Si4O12 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mg3Si4O12 sheets oriented in the (0, 0, 1) direction and two MgO2 sheets oriented in the (0, 0, 1) direction. In each Mg3Si4O12 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In each MgO2 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (1.94 Å) and four longer (2.06 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (1.95 Å) and four longer (2.06 Å) Mg–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1748405
title: Materials Data on MgCdAu2 by Materials Project

description: MgAu2Cd crystallizes in the tetragonal P4/mmm 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 2.83 Å. Au is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Au–Cd bond lengths are 3.02 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.