cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710648
title: Materials Data on NiAg(PO3)3 by Materials Project

description: NiAg(PO3)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1710649
title: Materials Data on CsSc(WO4)2 by Materials Project

description: CsSc(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.25 Å) and six longer (3.45 Å) Cs–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.
DOI: 10.17188/1710650
title: Materials Data on Zn(OF)2 by Materials Project

description: Zn(OF)2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Zn(OF)2 sheets oriented in the (0, 1, 0) direction. Zn is bonded in a 4-coordinate geometry to two equivalent O and four equivalent F atoms. Both Zn–O bond lengths are 2.61 Å. There is two shorter (1.90 Å) and two longer (2.09 Å) Zn–F bond length. O is bonded in a bent 150 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. F is bonded in a water-like geometry to two equivalent Zn atoms.
DOI: 10.17188/1710651
title: Materials Data on Li2Mn3WO8 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: 10.17188/1710653
title: Materials Data on Mg2PtAu by Materials Project

description: Mg2PtAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PtAu ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pt and one Au atom. The Mg–Pt bond length is 2.42 Å. The Mg–Au bond length is 2.56 Å. Pt is bonded in a linear geometry to two equivalent Mg atoms. Au is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1710654
title: Materials Data on Cs2CeCuCl6 by Materials Project

description: Cs2CeCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CeCl6 octahedra, and faces with four equivalent CuCl6 octahedra. There are eight shorter (3.78 Å) and four longer (3.80 Å) Cs–Cl bond lengths. Ce3+ is bonded to six Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.76 Å. Cu1+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.56–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom.
DOI: 10.17188/1710655
title: Materials Data on EuVO3 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: 10.17188/1710656
title: Materials Data on Cs2CeTa6(Br5O)3 by Materials Project

description: Cs2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.25 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.56 Å. All Ce–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.
DOI: 10.17188/1710657
title: Materials Data on Pr2MgS4 by Materials Project

description: MgPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mg–S bond lengths are 2.64 Å. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.22 Å. S2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent Pr3+ atoms.
DOI: 10.17188/1710658
title: Materials Data on TlCu2H(SeO5)2 by Materials Project

description: Cu2TlH(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent SeO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.89 Å) and four longer (2.90 Å) Tl–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–79°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom.
DOI: 10.17188/1710659
title: Materials Data on Tl2NiH12(SO7)2 by Materials Project

description: NiTl2H12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.37 Å. There are six 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 one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1710660
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1710663
title: Materials Data on Ba2AlFe3O7 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: 10.17188/1710664
title: Materials Data on Ru2C2N8Cl3O5 by Materials Project

description: Ru2N8OCl3(CO2)2 crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two Ru2N8OCl3 clusters. In each Ru2N8OCl3 cluster, Ru+4.50+ is bonded to three N+0.50- and one O2- atom to form distorted corner-sharing RuN3O tetrahedra. There are a spread of Ru–N bond distances ranging from 1.65–2.13 Å. The Ru–O bond length is 1.90 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted bent 150 degrees geometry to one Ru+4.50+, one N+0.50-, and one Cl1- atom. The N–N bond length is 1.12 Å. The N–Cl bond length is 3.31 Å. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one N+0.50- atom. In the third N+0.50- site, N+0.50- is bonded in a single-bond geometry to one Ru+4.50+ atom. In the fourth N+0.50- site, N+0.50- is bonded in a bent 120 degrees geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.50- atom.
DOI: 10.17188/1710665
title: Materials Data on La2Ti3O9 by Materials Project

description: La2Ti3O9 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La2Ti3O9 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.05 Å. In the second Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1710666
title: Materials Data on Na2NiH8(SO6)2 by Materials Project

description: Na2NiH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na2NiH8(SO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.03 Å) Ni–O bond length. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ni2+, one S6+, and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1710667
title: Materials Data on LiU2Cl3O8 by Materials Project

description: LiU2O8Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to four O and one Cl atom. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. The Li–Cl bond length is 2.63 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 3-coordinate geometry to three O and four Cl atoms. There are a spread of U–O bond distances ranging from 1.79–2.23 Å. There are a spread of U–Cl bond distances ranging from 2.78–2.94 Å. In the second U site, U is bonded in a 2-coordinate geometry to five O and two Cl atoms. There are a spread of U–O bond distances ranging from 1.79–2.37 Å. There are one shorter (2.76 Å) and one longer (2.92 Å) U–Cl bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a linear geometry to one Li and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one U and one Cl atom. The O–Cl bond length is 2.39 Å. In the seventh O site, O is bonded in a single-bond geometry to one Li atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Li and one O atom. The O–O bond length is 1.24 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Li, two U, and one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent U atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two U atoms.
DOI: 10.6084/m9.figshare.3761562.v1762
title: Online Labour Index: Measuring the Online Gig Economy for Policy and Research

description: Data repository for the data underlying the Online Labour Index. See http://ilabour.oii.ox.ac.uk online-labour-index/ for details.
DOI: 10.17188/1710668
title: Materials Data on Li2V2Si5O13 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: 10.17188/1710669
title: Materials Data on LiB11 by Materials Project

description: LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.40–2.75 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.01 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Li and six B atoms. There are two shorter (1.86 Å) and two longer (2.22 Å) B–B bond lengths. In the third B site, B is bonded in a 7-coordinate geometry to one Li and nine B atoms. There are a spread of B–B bond distances ranging from 1.81–2.32 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms.
DOI: 10.17188/1710670
title: Materials Data on ErGeRh2 by Materials Project

description: ErRh2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the third Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the fourth Er site, Er is bonded in a 6-coordinate geometry to two Er, twelve equivalent Rh, and six Ge atoms. All Er–Rh bond lengths are 3.38 Å. All Er–Ge bond lengths are 3.22 Å. Rh is bonded in a 12-coordinate geometry to five Er, four equivalent Rh, and three Ge atoms. There are two shorter (2.76 Å) and two longer (2.82 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the third Ge site, Ge is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms.
DOI: 10.17188/1710671
title: Materials Data on Lu4CdNi by Materials Project

description: Lu4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Lu–Ni bond lengths are 2.73 Å. All Lu–Cd bond lengths are 3.34 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Lu–Ni bond lengths are 2.73 Å. Both Lu–Cd bond lengths are 3.39 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Lu–Ni bond lengths are 3.38 Å. Both Lu–Cd bond lengths are 3.15 Å. Ni is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.