cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717499
title: Materials Data on BaHoFe4O7 by Materials Project

description: BaHoFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.17 Å) Ba–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Ho–O bond lengths are 2.28 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1717500
title: Materials Data on Cr3P4O15 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: 10.17188/1717501
title: Materials Data on Cu6SnWS8 by Materials Project

description: WCu6SnS8 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All W–S bond lengths are 2.26 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent WS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent WS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded to one W6+ and three Cu1+ atoms to form corner-sharing SCu3W tetrahedra.
DOI: 10.17188/1717502
title: Materials Data on KZnCuTe2 by Materials Project

description: KCuZnTe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All K–Te bond lengths are 3.71 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with four equivalent ZnTe4 tetrahedra. All Cu–Te bond lengths are 2.71 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and edges with four equivalent CuTe4 tetrahedra. All Zn–Te bond lengths are 2.71 Å. Te2- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Cu1+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1717503
title: Materials Data on Sr2ErBiO6 by Materials Project

description: Sr2ErBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.01 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. All Er–O bond lengths are 2.23 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.14 Å) and two longer (2.15 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Er3+, and one Bi5+ atom to form distorted corner-sharing OSr2ErBi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Bi5+ atom.
DOI: 10.17188/1717504
title: Materials Data on Cu4S3N by Materials Project

description: Cu4NS3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+2.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.47 Å) Cu–S bond lengths. N3- is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All N–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+2.25+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+2.25+ and four equivalent N3- atoms.
DOI: 10.17188/1717505
title: Materials Data on K3MoCl6 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: 10.17188/1717506
title: Materials Data on K2CoBr4 by Materials Project

description: K2CoBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.50 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one Br1- atom. The K–Br bond length is 3.24 Å. Co2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) Co–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two K1+ and one Co2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Co2+ atom.
DOI: 10.17188/1717507
title: Materials Data on Ca(BO3)2 by Materials Project

description: Ca(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom.
DOI: 10.17188/1717508
title: Materials Data on Li10Fe21O32 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: 10.17188/1717509
title: Materials Data on Li3La7(FeO8)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: 10.17188/1717510
title: Materials Data on Dy2(MoO4)3 by Materials Project

description: Dy2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.18 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom.
DOI: 10.17188/1717511
title: Materials Data on K2YAuF6 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: 10.17188/1717512
title: Materials Data on Dy2Al3Fe by Materials Project

description: Dy2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Dy–Dy bond lengths. All Dy–Fe bond lengths are 3.22 Å. There are three shorter (3.14 Å) and six longer (3.20 Å) Dy–Al bond lengths. Fe is bonded to six equivalent Dy and six equivalent Al atoms to form FeDy6Al6 cuboctahedra that share corners with six equivalent FeDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent FeDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al4Fe2 cuboctahedra, faces with six equivalent FeDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1717513
title: Materials Data on Tb6IrBr10 by Materials Project

description: Tb6IrBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five Br atoms to form a mixture of edge and corner-sharing TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ir bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.85–3.10 Å. In the second Tb site, Tb is bonded to one Ir and five Br atoms to form a mixture of edge and corner-sharing TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the third Tb site, Tb is bonded to one Ir and five Br atoms to form a mixture of edge and corner-sharing TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ir bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.92–3.08 Å. Ir is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Tb atoms.
DOI: 10.17188/1717514
title: Materials Data on V9InS12 by Materials Project

description: V9InS12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.57 Å. In the second V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the third V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.08 Å. In the second In3+ site, In3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.33+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.33+ and one In3+ atom. In the fourth S2- site, S2- is bonded to six V+2.33+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1717515
title: Materials Data on Lu3Ru by Materials Project

description: Lu3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Lu–Ru bond distances ranging from 2.80–3.10 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Lu–Ru bond lengths. Ru is bonded in a 8-coordinate geometry to eight Lu atoms.
DOI: 10.17188/1717516
title: Materials Data on WO3 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: 10.17188/1717517
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1717518
title: Materials Data on Ho3(SbPd2)4 by Materials Project

description: Ho3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.22 Å) Ho–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.33 Å) Ho–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ho and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Ho and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Ho and eight Pd atoms to form SbHo4Pd8 cuboctahedra that share corners with four equivalent SbHo4Pd8 cuboctahedra, edges with two equivalent SbHo6 octahedra, and faces with eight equivalent SbHo4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Ho atoms to form edge-sharing SbHo6 octahedra.
DOI: 10.17188/1717519
title: Materials Data on Cr3(FeO6)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: 10.17188/1717520
title: Materials Data on Th(NiH)2 by Materials Project

description: Th(NiH)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a hexagonal planar geometry to six equivalent H atoms. All Th–H bond lengths are 2.50 Å. Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.77 Å. H is bonded to three equivalent Th and two equivalent Ni atoms to form a mixture of edge and corner-sharing HTh3Ni2 trigonal bipyramids.
DOI: 10.17188/1717521
title: Materials Data on AlZnGaS4 by Materials Project

description: ZnGaAlS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Ga–S bond lengths are 2.30 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+, one Ga3+, and one Al3+ atom.
DOI: 10.17188/1717522
title: Materials Data on Ba2CeTaO6 by Materials Project

description: Ba2CeTaO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are four shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Ce3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ce3+, and one Ta5+ atom.
DOI: 10.17188/1717523
title: Materials Data on Re2Cl5O4 by Materials Project

description: ReO3ClReOCl4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ReO3Cl cluster and one ReOCl4 cluster. In the ReO3Cl cluster, Re+6.50+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.72 Å) and one longer (1.74 Å) Re–O bond length. The Re–Cl bond length is 2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the ReOCl4 cluster, Re+6.50+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. There are two shorter (2.29 Å) and two longer (2.30 Å) Re–Cl bond lengths. O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.
DOI: 10.17188/1717524
title: Materials Data on CsY(NbBr3)6 by Materials Project

description: CsY(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.08 Å) and six longer (4.19 Å) Cs–Br bond lengths. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Y–Br bond lengths are 2.86 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one YBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.00 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Y3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1717525
title: Materials Data on LaPd2 by Materials Project

description: LaPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All La–Pd bond lengths are 3.00 Å. Pd is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.83 Å.