cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686441
title: Materials Data on Dy2Fe17 by Materials Project

description: Dy2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with six equivalent FeDy3Fe9 cuboctahedra, and faces with ten FeDy2Fe10 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.60 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å.
DOI: 10.17188/1686442
title: Materials Data on KN2 by Materials Project

description: KN2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent N+0.50- atoms to form KN8 hexagonal bipyramids that share corners with eight equivalent NK4N square pyramids and edges with twelve equivalent KN8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.03 Å) K–N bond lengths. N+0.50- is bonded to four equivalent K1+ and one N+0.50- atom to form distorted NK4N square pyramids that share corners with four equivalent KN8 hexagonal bipyramids, corners with sixteen equivalent NK4N square pyramids, and edges with six equivalent NK4N square pyramids. The N–N bond length is 1.19 Å.
DOI: 10.17188/1686443
title: Materials Data on LiNbFeO4 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: 10.17188/1686444
title: Materials Data on Nd23Cd4Pt7 by Materials Project

description: Nd23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. There are one shorter (3.65 Å) and one longer (3.68 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (2.98 Å) and one longer (3.07 Å) Nd–Pt bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Nd–Pt bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Nd–Pt bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 1-coordinate geometry to two equivalent Pt and one Cd atom. Both Nd–Pt bond lengths are 3.69 Å. The Nd–Cd bond length is 3.40 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Nd–Pt bond lengths are 2.96 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Pt bond lengths. The Nd–Cd bond length is 3.42 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.68 Å) Nd–Pt bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Nd–Pt bond lengths are 2.95 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.
DOI: 10.17188/1686445
title: Materials Data on CeIn2Ni9 by Materials Project

description: CeNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.00 Å) and eight longer (3.27 Å) Ce–Ni bond lengths. All Ce–In bond lengths are 3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, seven Ni, and three equivalent In atoms to form NiCe2In3Ni7 cuboctahedra that share corners with eighteen NiCe2In3Ni7 cuboctahedra, edges with nine NiCe2In2Ni8 cuboctahedra, and faces with twenty NiCe2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.54 Å. There are one shorter (2.63 Å) and two longer (2.78 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Ce, eight Ni, and two equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing NiCe2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.70 Å. Both Ni–In bond lengths are 2.84 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiCe2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiCe2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.81 Å. In is bonded in a 12-coordinate geometry to two equivalent Ce, twelve Ni, and one In atom. The In–In bond length is 2.89 Å.
DOI: 10.17188/1686446
title: Materials Data on Er5Ni2Sb by Materials Project

description: Er5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted ErNi4Sb2 octahedra that share corners with six equivalent ErNi4Sb2 octahedra, corners with sixteen equivalent ErNi3Sb2 trigonal bipyramids, and faces with eight equivalent ErNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. All Er–Ni bond lengths are 2.97 Å. Both Er–Sb bond lengths are 3.35 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted ErNi3Sb2 trigonal bipyramids that share corners with four equivalent ErNi4Sb2 octahedra, corners with twelve equivalent ErNi3Sb2 trigonal bipyramids, edges with seven equivalent ErNi3Sb2 trigonal bipyramids, faces with two equivalent ErNi4Sb2 octahedra, and a faceface with one ErNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.84 Å) and one longer (2.93 Å) Er–Ni bond lengths. Both Er–Sb bond lengths are 3.21 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.70 Å. Sb is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1686447
title: Materials Data on Eu2CuTe4 by Materials Project

description: Eu2CuTe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.32 Å) and four longer (3.44 Å) Eu–Te bond lengths. Cu2+ is bonded to four equivalent Te2- atoms to form corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent Cu2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.16 Å.
DOI: 10.17188/1686448
title: Materials Data on YScAl2 by Materials Project

description: YScAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScAl2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Al atoms. Both Y–Al bond lengths are 2.94 Å. Sc is bonded in a linear geometry to two equivalent Al atoms. Both Sc–Al bond lengths are 2.74 Å. Al is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1686449
title: Materials Data on Sr16V12O39 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: 10.17188/1686450
title: Materials Data on Li4Mn3TeO12 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: 10.17188/1686452
title: Materials Data on IrRh3 by Materials Project

description: IrRh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Rh atoms to form IrRh12 cuboctahedra that share corners with four equivalent IrRh12 cuboctahedra, corners with eight equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen equivalent RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen RhIr4Rh8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.73 Å) Ir–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ir and eight Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with twelve equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen RhIr4Rh8 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.73 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to four equivalent Ir and eight equivalent Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with four equivalent RhIr4Rh8 cuboctahedra, corners with eight equivalent IrRh12 cuboctahedra, edges with twenty-four RhIr4Rh8 cuboctahedra, faces with six equivalent IrRh12 cuboctahedra, and faces with twelve RhIr4Rh8 cuboctahedra.
DOI: 10.17188/1686453
title: Materials Data on Li4Mn3OF11 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: 10.17188/1686454
title: Materials Data on Ho4ReGe8 by Materials Project

description: Ho4ReGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.93–3.20 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.01–3.13 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Re and ten Ge atoms. All Ho–Re bond lengths are 3.28 Å. There are a spread of Ho–Ge bond distances ranging from 3.10–3.50 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.03–3.31 Å. Re is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are two shorter (2.41 Å) and three longer (2.46 Å) Re–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Re, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Ho, two equivalent Re, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the seventh Ge site, Ge is bonded in a distorted rectangular see-saw-like geometry to four Ho, two equivalent Re, and four equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms.
DOI: 10.17188/1686455
title: Materials Data on LiAc2Sn by Materials Project

description: LiAc2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Li–Ac bond lengths are 3.51 Å. Ac is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Ac–Sn bond lengths are 3.51 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1686456
title: Materials Data on Mg16TaAl12 by Materials Project

description: Mg16TaAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Ta, and six equivalent Al atoms. The Mg–Ta bond length is 3.11 Å. All Mg–Al bond lengths are 3.05 Å. Ta is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Ta–Al bond lengths are 3.14 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Ta, and three equivalent Al atoms. There are one shorter (2.63 Å) and two longer (2.72 Å) Al–Al bond lengths.
DOI: 10.17188/1686457
title: Materials Data on Eu2GeS4 by Materials Project

description: Eu2GeS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.96–3.53 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.93–3.58 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.23 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SEu4Ge square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Eu2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to four Eu2+ and one Ge4+ atom.
DOI: 10.17188/1686458
title: Materials Data on KLiYb2(MoO4)4 by Materials Project

description: KLiYb2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.21 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.59 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.55 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Yb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1686459
title: Materials Data on BaSrTl2 by Materials Project

description: BaSrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ba–Tl bond lengths are 3.66 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sr–Tl bond lengths are 3.66 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.
DOI: 10.17188/1686460
title: Materials Data on Si2BPH29C9N by Materials Project

description: (Si(CH3)3)2BC3PNH11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight trimethylsilyl radical molecules and four BC3PNH11 clusters. In each BC3PNH11 cluster, B3- is bonded to one P5+, one N3-, and two equivalent H1+ atoms to form distorted BPH2N tetrahedra that share corners with three CH3N tetrahedra. The B–P bond length is 2.01 Å. The B–N bond length is 1.66 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded in a single-bond geometry to one B3- atom. N3- is bonded in a tetrahedral geometry to one B3- and three C4- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1686461
title: Materials Data on LiSi4NiO10 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: 10.17188/1686462
title: Materials Data on ZnCr3(SO4)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: 10.17188/1686463
title: Materials Data on CsFeBr3 by Materials Project

description: CsFeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent FeBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent FeBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Cs–Br bond distances ranging from 3.81–3.93 Å. Fe2+ is bonded to six Br1- atoms to form FeBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.47–2.53 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1686464
title: Materials Data on CeTl5Fe2(NO2)12 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: 10.17188/1686465
title: Materials Data on Tm3Ga5Ni by Materials Project

description: Tm3NiGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to one Ni and ten Ga atoms. The Tm–Ni bond length is 2.79 Å. There are four shorter (2.94 Å) and six longer (3.20 Å) Tm–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tm, two equivalent Ni, and four Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaTm6Ga4Ni2 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ga atoms.
DOI: 10.17188/1686466
title: Materials Data on Bi2PdPt by Materials Project

description: PtPdBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to two equivalent Pd and six equivalent Bi atoms. Both Pt–Pd bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.87 Å. Pd is bonded in a distorted body-centered cubic geometry to two equivalent Pt and six equivalent Bi atoms. All Pd–Bi bond lengths are 2.91 Å. Bi is bonded in a 6-coordinate geometry to three equivalent Pt and three equivalent Pd atoms.