cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287070
title: Materials Data on V6O13 by Materials Project

description: V6O13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.31 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.88–2.08 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.
DOI: 10.17188/1287071
title: Materials Data on V4O9 by Materials Project

description: V4O9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms.
DOI: 10.17188/1287072
title: Materials Data on Tb(AlGe)2 by Materials Project

description: TbAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Ge atoms to form distorted TbGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent TbGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Tb–Ge bond lengths are 3.01 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent TbGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent TbGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.56 Å) and one longer (2.57 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeTb3Al4 pentagonal bipyramids.
DOI: 10.17188/1287073
title: Materials Data on Lu(AlGe)2 by Materials Project

description: LuAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded to six equivalent Ge atoms to form distorted LuGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent LuGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Lu–Ge bond lengths are 2.96 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent LuGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent LuGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are three shorter (2.55 Å) and one longer (2.57 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Lu and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeLu3Al4 pentagonal bipyramids.
DOI: 10.17188/1287074
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.90 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.15 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.07 Å) and four longer (2.16 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.92 Å) and one longer (1.96 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1287075
title: Materials Data on WO3 by Materials Project

description: WO3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1287076
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.18 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1287077
title: Materials Data on Cr8O21 (SG: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: 10.17188/1287078
title: Materials Data on Sn by Materials Project

description: Sn is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.30 Å.
DOI: 10.17188/1287079
title: Materials Data on Tb by Materials Project

description: Tb is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Tb atoms to form a mixture of corner, edge, and face-sharing TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å.
DOI: 10.17188/1287080
title: Materials Data on WO3 (SG:1) 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: 10.17188/1287081
title: Materials Data on Pr3TlC by Materials Project

description: Pr3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Pr3Tl framework. In the Pr3Tl framework, Pr is bonded in a linear geometry to two equivalent Tl atoms. Both Pr–Tl bond lengths are 2.94 Å. Tl is bonded to six equivalent Pr atoms to form corner-sharing TlPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1287082
title: Materials Data on SmRh3C by Materials Project

description: SmRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Rh atoms to form SmRh12 cuboctahedra that share corners with twelve equivalent SmRh12 cuboctahedra, faces with six equivalent SmRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Sm–Rh bond lengths are 2.98 Å. Rh is bonded to four equivalent Sm and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhSm4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.11 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent SmRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1287084
title: Materials Data on TbPPt by Materials Project

description: TbPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing TbP6Pt6 cuboctahedra. All Tb–Pt bond lengths are 3.09 Å. All Tb–P bond lengths are 3.09 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Tb3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.39 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Tb3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1287091
title: Materials Data on TmPPt by Materials Project

description: TmPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of face and edge-sharing TmP6Pt6 cuboctahedra. All Tm–Pt bond lengths are 3.05 Å. All Tm–P bond lengths are 3.05 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Tm3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.38 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Tm3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1287092
title: Materials Data on B2O3 by Materials Project

description: B2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
DOI: 10.17188/1287093
title: Materials Data on UTeP by Materials Project

description: UPTe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent P3- and five equivalent Te2- atoms. All U–P bond lengths are 2.75 Å. There are four shorter (3.15 Å) and one longer (3.49 Å) U–Te bond lengths. P3- is bonded in a square co-planar geometry to four equivalent U5+ atoms. Te2- is bonded in a 5-coordinate geometry to five equivalent U5+ atoms.
DOI: 10.17188/1287094
title: Materials Data on TmP by Materials Project

description: Tm(P) is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing TmP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–P bond lengths are 2.79 Å. P3- is bonded to six equivalent Tm3+ atoms to form a mixture of edge and corner-sharing PTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1287095
title: Materials Data on ScSbPt by Materials Project

description: ScPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted face and corner-sharing ScSb6Pt4 tetrahedra. All Sc–Pt bond lengths are 2.77 Å. All Sc–Sb bond lengths are 3.20 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Sc3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.77 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Sc3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1287096
title: Materials Data on RbLaSe2 by Materials Project

description: RbLaSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form RbSe6 octahedra that share corners with six equivalent LaSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–Se bond lengths are 3.52 Å. La3+ is bonded to six equivalent Se2- atoms to form LaSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All La–Se bond lengths are 3.05 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent La3+ atoms to form a mixture of corner and edge-sharing SeRb3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1287097
title: Materials Data on SnPd3 by Materials Project

description: Pd3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Sn atoms to form PdSn4Pd8 cuboctahedra that share corners with twelve equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnPd12 cuboctahedra, edges with sixteen equivalent PdSn4Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with fourteen equivalent PdSn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–Sn bond lengths are 2.86 Å. Sn is bonded to twelve equivalent Pd atoms to form SnPd12 cuboctahedra that share corners with twelve equivalent SnPd12 cuboctahedra, edges with twenty-four equivalent PdSn4Pd8 cuboctahedra, faces with six equivalent SnPd12 cuboctahedra, and faces with twelve equivalent PdSn4Pd8 cuboctahedra.
DOI: 10.17188/1287098
title: Materials Data on UGeAu by Materials Project

description: UAuGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. All U–Au bond lengths are 3.04 Å. All U–Ge bond lengths are 3.33 Å. In the second U site, U is bonded to six equivalent Au and six equivalent Ge atoms to form face-sharing UGe6Au6 cuboctahedra. All U–Au bond lengths are 3.36 Å. All U–Ge bond lengths are 3.07 Å. Au is bonded in a 6-coordinate geometry to six U and three equivalent Ge atoms. All Au–Ge bond lengths are 2.62 Å. Ge is bonded in a 3-coordinate geometry to six U and three equivalent Au atoms.
DOI: 10.17188/1287099
title: Materials Data on CsSr2Ta3O10 by Materials Project

description: CsSr2Ta3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.27 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.79–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1287100
title: Materials Data on NdAl3Ni2 by Materials Project

description: NdNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Ni and twelve equivalent Al atoms. All Nd–Ni bond lengths are 3.09 Å. All Nd–Al bond lengths are 3.34 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Al atoms. All Ni–Al bond lengths are 2.53 Å. Al is bonded to four equivalent Nd and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing AlNd4Ni4 cuboctahedra.
DOI: 10.17188/1287101
title: Materials Data on Al2Os by Materials Project

description: OsAl2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Os is bonded in a 10-coordinate geometry to ten equivalent Al atoms. There are eight shorter (2.62 Å) and two longer (2.82 Å) Os–Al bond lengths. Al is bonded in a 10-coordinate geometry to five equivalent Os and five equivalent Al atoms. There are four shorter (2.69 Å) and one longer (2.70 Å) Al–Al bond lengths.
DOI: 10.17188/1287102
title: Materials Data on AlPd by Materials Project

description: PdAl is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.68 Å. Al is bonded in a 7-coordinate geometry to seven equivalent Pd atoms.