cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745243
title: Materials Data on Zr6Ga2NiH10 by Materials Project

description: Zr6NiGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.01 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.06–2.09 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.81 Å) Ni–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.93 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.
DOI: 10.17188/1745246
title: Materials Data on La23Cd4Ni7 by Materials Project

description: La23Ni7Cd4 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 Ni and two Cd atoms. Both La–Ni bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.72 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.98 Å) and one longer (3.04 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) La–Ni bond lengths. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both La–Ni bond lengths are 3.67 Å. The La–Cd bond length is 3.47 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.87 Å) and two longer (3.65 Å) La–Ni bond lengths. The La–Cd bond length is 3.47 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.45 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All La–Ni bond lengths are 2.91 Å. All La–Cd bond lengths are 3.63 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni 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 3.19 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.
DOI: 10.17188/1745247
title: Materials Data on La3Mg2TiS8 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: 10.17188/1745248
title: Materials Data on GaFeN2 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: 10.17188/1745249
title: Materials Data on CeEr3 by Materials Project

description: Er3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.52 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with four equivalent ErCe4Er8 cuboctahedra, corners with eight equivalent CeEr12 cuboctahedra, edges with twenty-four ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve ErCe4Er8 cuboctahedra. All Er–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Er atoms to form CeEr12 cuboctahedra that share corners with four equivalent CeEr12 cuboctahedra, corners with eight equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra.
DOI: 10.17188/1745250
title: Materials Data on Co6Te5O16 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: 10.17188/1745251
title: Materials Data on YbSBr by Materials Project

description: YbSBr is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two YbSBr clusters. Yb3+ is bonded in a linear geometry to one S2- and one Br1- atom. The Yb–S bond length is 2.44 Å. The Yb–Br bond length is 2.62 Å. S2- is bonded in a distorted single-bond geometry to one Yb3+ atom. Br1- is bonded in a single-bond geometry to one Yb3+ atom.
DOI: 10.17188/1745254
title: Materials Data on H23RuS2N5ClO12 by Materials Project

description: Ru(Cl)(NH3)5(H2O)4(SO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, two chlororuthenium molecules, four sulfuric acid molecules, and eight water molecules.
DOI: 10.17188/1745256
title: Materials Data on LiMn3Al2(HO2)6 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: 10.17188/1745257
title: Materials Data on Th(GePt)2 by Materials Project

description: Th(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.32 Å) and four longer (3.36 Å) Th–Pt bond lengths. There are four shorter (3.29 Å) and four longer (3.39 Å) Th–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.58 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Th and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.53 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Th and five Pt atoms.
DOI: 10.17188/1745259
title: Materials Data on Li8MnFe7(BO3)8 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: 10.17188/1745260
title: Materials Data on LaPaO4 by Materials Project

description: PaLaO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.33 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.48 Å. O2- is bonded to two equivalent Pa5+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Pa2 tetrahedra.
DOI: 10.17188/1745261
title: Materials Data on ZnSi(AgS2)2 by Materials Project

description: Ag2ZnSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.64 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight AgS4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.16 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnSiAg2 tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnSiAg2 tetrahedra. In the third S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form distorted corner-sharing SZnSiAg2 tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnSiAg2 tetrahedra.
DOI: 10.17188/1745262
title: Materials Data on Zr2Sn by Materials Project

description: Zr2Sn is Titanium Disilicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to five equivalent Zr and five equivalent Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.13–3.19 Å. There are a spread of Zr–Sn bond distances ranging from 3.07–3.29 Å. Sn is bonded in a distorted q6 geometry to ten equivalent Zr atoms.
DOI: 10.17188/1745263
title: Materials Data on K2Co(SO7)2 by Materials Project

description: K2Co(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. Co is bonded in an octahedral geometry to six O atoms. There is four shorter (1.78 Å) and two longer (1.79 Å) Co–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Co atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one K and one Co atom.
DOI: 10.17188/1745264
title: Materials Data on NaFe2Mo2H3O10 by Materials Project

description: NaMo2Fe2H3O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Fe2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1745265
title: Materials Data on Li2MnH8(SO6)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: 10.17188/1745266
title: Materials Data on Cr4(PO4)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: 10.17188/1745267
title: Materials Data on GdAlNi4 by Materials Project

description: GdNi4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–3.14 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Gd–Al bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Gd, six Ni, and three equivalent Al atoms to form NiGd3Al3Ni6 cuboctahedra that share corners with nine equivalent AlGd3Ni9 cuboctahedra, corners with twelve NiGd4Al2Ni6 cuboctahedra, edges with six equivalent NiGd3Al3Ni6 cuboctahedra, faces with three equivalent AlGd3Ni9 cuboctahedra, and faces with twenty NiGd3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.37 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form distorted NiGd4Al2Ni6 cuboctahedra that share corners with four equivalent AlGd3Ni9 cuboctahedra, corners with twenty NiGd3Al3Ni6 cuboctahedra, edges with ten NiGd4Al2Ni6 cuboctahedra, faces with six equivalent AlGd3Ni9 cuboctahedra, and faces with sixteen NiGd3Al3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. Both Ni–Al bond lengths are 2.39 Å. In the third Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form distorted NiGd4Al2Ni6 cuboctahedra that share corners with four equivalent AlGd3Ni9 cuboctahedra, corners with twenty NiGd3Al3Ni6 cuboctahedra, edges with ten NiGd4Al2Ni6 cuboctahedra, faces with six equivalent AlGd3Ni9 cuboctahedra, and faces with sixteen NiGd3Al3Ni6 cuboctahedra. Both Ni–Al bond lengths are 2.39 Å. Al is bonded to three equivalent Gd and nine Ni atoms to form distorted AlGd3Ni9 cuboctahedra that share corners with twenty-one NiGd3Al3Ni6 cuboctahedra, edges with six equivalent AlGd3Ni9 cuboctahedra, faces with two equivalent AlGd3Ni9 cuboctahedra, and faces with twenty-one NiGd3Al3Ni6 cuboctahedra.
DOI: 10.17188/1745268
title: Materials Data on LiCdN 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: 10.17188/1745269
title: Materials Data on Tm5Ni2Sb by Materials Project

description: Tm5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted TmNi4Sb2 octahedra that share corners with six equivalent TmNi4Sb2 octahedra, corners with sixteen equivalent TmNi3Sb2 trigonal bipyramids, and faces with eight equivalent TmNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Tm–Ni bond lengths are 2.91 Å. Both Tm–Sb bond lengths are 3.36 Å. In the second Tm site, Tm is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted TmNi3Sb2 trigonal bipyramids that share corners with four equivalent TmNi4Sb2 octahedra, corners with twelve equivalent TmNi3Sb2 trigonal bipyramids, edges with seven equivalent TmNi3Sb2 trigonal bipyramids, faces with two equivalent TmNi4Sb2 octahedra, and a faceface with one TmNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.83 Å) and one longer (2.88 Å) Tm–Ni bond lengths. Both Tm–Sb bond lengths are 3.19 Å. Ni is bonded in a 9-coordinate geometry to eight Tm and one Ni atom. The Ni–Ni bond length is 2.76 Å. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.
DOI: 10.17188/1745270
title: Materials Data on LaCe3 by Materials Project

description: Ce3La is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with twelve equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen CeLa4Ce8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.41 Å) Ce–Ce bond lengths. All Ce–La bond lengths are 3.41 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with four equivalent CeLa4Ce8 cuboctahedra, corners with eight equivalent LaCe12 cuboctahedra, edges with twenty-four CeLa4Ce8 cuboctahedra, faces with six equivalent LaCe12 cuboctahedra, and faces with twelve CeLa4Ce8 cuboctahedra. All Ce–La bond lengths are 3.39 Å. La is bonded to twelve Ce atoms to form LaCe12 cuboctahedra that share corners with four equivalent LaCe12 cuboctahedra, corners with eight equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen equivalent CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen CeLa4Ce8 cuboctahedra.
DOI: 10.17188/1745271
title: Materials Data on LiV2P4(HO8)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: 10.17188/1745272
title: Materials Data on Ba2Si3Au by Materials Project

description: Ba2AuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to three equivalent Au and nine Si atoms to form a mixture of edge and face-sharing BaSi9Au3 cuboctahedra. All Ba–Au bond lengths are 3.52 Å. There are three shorter (3.52 Å) and six longer (3.56 Å) Ba–Si bond lengths. Au is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Au–Si bond lengths are 2.50 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.50 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Au atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms.