cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281789
title: Materials Data on La3Ge3Br2 by Materials Project

description: La3Ge3Br2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to eight Ge and one Br atom. There are a spread of La–Ge bond distances ranging from 3.22–3.31 Å. The La–Br bond length is 3.18 Å. In the second La site, La is bonded in a 8-coordinate geometry to four Ge and four Br atoms. There are two shorter (3.11 Å) and two longer (3.19 Å) La–Ge bond lengths. There are a spread of La–Br bond distances ranging from 3.04–3.20 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Ge and three equivalent Br atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.44 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) La–Br bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the second Br site, Br is bonded to four La atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra.
DOI: 10.17188/1281790
title: Materials Data on AlNi3 by Materials Project

description: Ni3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Ni–Ni bond lengths are 2.45 Å. All Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Al atoms. All Ni–Al bond lengths are 2.83 Å. Al is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms.
DOI: 10.17188/1281791
title: Materials Data on N2 by Materials Project

description: N2 is Lonsdaleite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.
DOI: 10.17188/1281792
title: Materials Data on N2 by Materials Project

description: N2 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules. N is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1281793
title: Materials Data on Co(NiS2)2 by Materials Project

description: CoNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co4+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1281795
title: Materials Data on CeCuSb2 by Materials Project

description: CeCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.23 Å) and four longer (3.34 Å) Ce–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.70 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu1+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å.
DOI: 10.17188/1281796
title: Materials Data on TbNi by Materials Project

description: TbNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.93 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.95 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.64 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms.
DOI: 10.17188/1281797
title: Materials Data on Cs by Materials Project

description: Cs is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Cs atoms. There are a spread of Cs–Cs bond distances ranging from 5.15–5.47 Å.
DOI: 10.17188/1281798
title: Materials Data on GdAl4Ge2Au by Materials Project

description: GdAuAl4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six equivalent Ge atoms to form GdGe6 octahedra that share corners with twelve AlGeAu3 tetrahedra, edges with six equivalent GdGe6 octahedra, and edges with six equivalent AlGe3Au tetrahedra. All Gd–Ge bond lengths are 3.23 Å. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.75 Å) and two longer (2.81 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Au and one Ge atom to form AlGeAu3 tetrahedra that share corners with three equivalent GdGe6 octahedra, corners with twelve AlGeAu3 tetrahedra, and edges with six AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Al–Ge bond length is 2.82 Å. In the second Al site, Al is bonded to one Au and three equivalent Ge atoms to form AlGe3Au tetrahedra that share corners with three equivalent GdGe6 octahedra, corners with ten AlGeAu3 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 17°. All Al–Ge bond lengths are 2.76 Å. Ge is bonded to three equivalent Gd and four Al atoms to form a mixture of distorted corner and edge-sharing GeGd3Al4 pentagonal bipyramids.
DOI: 10.17188/1281799
title: Materials Data on TaAsPCl13 by Materials Project

description: TaCl6AsCl3PCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, four trichloroarsine molecules, and four TaCl6 clusters. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ta–Cl bond distances ranging from 2.36–2.39 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1281800
title: Materials Data on Ti3Ga by Materials Project

description: Ti3Ga is Hg_xSn-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and two equivalent Ga atoms to form TiTi6Ga2 hexagonal bipyramids that share corners with eight equivalent TiTi6Ga2 hexagonal bipyramids, edges with eight equivalent GaTi6Ga2 hexagonal bipyramids, and edges with sixteen equivalent TiTi6Ga2 hexagonal bipyramids. There are four shorter (2.74 Å) and two longer (2.75 Å) Ti–Ti bond lengths. Both Ti–Ga bond lengths are 2.74 Å. Ga is bonded to six equivalent Ti and two equivalent Ga atoms to form GaTi6Ga2 hexagonal bipyramids that share corners with eight equivalent GaTi6Ga2 hexagonal bipyramids and edges with twenty-four equivalent TiTi6Ga2 hexagonal bipyramids. Both Ga–Ga bond lengths are 2.75 Å.
DOI: 10.17188/1281801
title: Materials Data on CsGaBr4 by Materials Project

description: CsGaBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.82–4.24 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.34–2.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1281802
title: Materials Data on LiEuPS4 by Materials Project

description: LiEuPS4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Li–S bond lengths. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to eight S2- atoms to form distorted EuS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. All Eu–S bond lengths are 3.13 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.07 Å) and four longer (3.21 Å) Eu–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent EuS8 hexagonal bipyramids. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+, two Eu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SLiEu2P trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two Eu2+, and one P5+ atom.
DOI: 10.17188/1281803
title: Materials Data on CuHgSCl by Materials Project

description: CuHgSCl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form CuS2Cl2 tetrahedra that share corners with two equivalent HgS2Cl4 octahedra, corners with two equivalent CuS2Cl2 tetrahedra, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.38 Å) and one longer (2.54 Å) Cu–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with four equivalent CuS2Cl2 tetrahedra, edges with four equivalent HgS2Cl4 octahedra, and edges with four equivalent CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Hg–S bond lengths are 2.41 Å. All Hg–Cl bond lengths are 3.30 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1281804
title: Materials Data on CaPdPb by Materials Project

description: CaPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.13 Å) and one longer (3.21 Å) Ca–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.43 Å) Ca–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.96 Å. Pb is bonded in a distorted q6 geometry to six equivalent Ca and four Pd atoms.
DOI: 10.17188/1281805
title: Materials Data on Y5Ga3 by Materials Project

description: Y5Ga3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ga atoms to form a mixture of distorted face, edge, and corner-sharing YGa5 trigonal bipyramids. There are a spread of Y–Ga bond distances ranging from 3.07–3.21 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.04–3.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Y and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Y atoms.
DOI: 10.17188/1281806
title: Materials Data on Tm2Ga8Fe by Materials Project

description: Tm2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent GaTm4Ga8 cuboctahedra, and faces with five equivalent TmGa12 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 2.98–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.98 Å. In the second Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tm and eight Ga atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with eight equivalent GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.
DOI: 10.17188/1281808
title: Materials Data on AlFe2Mo by Materials Project

description: MoFe2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Al atoms. All Mo–Fe bond lengths are 2.54 Å. All Mo–Al bond lengths are 2.93 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Al atoms. All Fe–Al bond lengths are 2.54 Å. Al is bonded in a distorted body-centered cubic geometry to six equivalent Mo and eight equivalent Fe atoms.
DOI: 10.17188/1281809
title: Materials Data on PNCl2 by Materials Project

description: PNCl2 is Titanium Disilicide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight 14939-36-7 molecules. P5+ is bonded in a distorted trigonal planar geometry to one N3- and two Cl1- atoms. The P–N bond length is 1.50 Å. Both P–Cl bond lengths are 2.02 Å. N3- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1281810
title: Materials Data on Ce3Ru by Materials Project

description: Ce3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ce3Ru sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to two equivalent Ru atoms. Both Ce–Ru bond lengths are 2.87 Å. In the second Ce site, Ce is bonded in a bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Ce–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to six Ce atoms.
DOI: 10.17188/1281811
title: Materials Data on La3Zn3Ge2SbO14 by Materials Project

description: La3SbZn3Ge2O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.08 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.94 Å) and two longer (2.03 Å) Zn–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one ZnO4 trigonal pyramid. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent ZnO4 trigonal pyramids. All Sb–O bond lengths are 2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zn2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one Zn2+, and one Ge4+ atom.
DOI: 10.17188/1281812
title: Materials Data on WN18 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: 10.17188/1281814
title: Materials Data on CSNOF5 by Materials Project

description: CNSOF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four pentafluorosulfanyl isocyanate molecules. C4+ is bonded in a linear geometry to one N5+ and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.63 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1281815
title: Materials Data on Ce(SnPt)2 by Materials Project

description: CePt2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Sn atoms. There are a spread of Ce–Pt bond distances ranging from 3.47–3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.46–3.59 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.68 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.59 Å) and four longer (2.69 Å) Pt–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms. In the second Sn site, Sn is bonded to four equivalent Ce and four equivalent Pt atoms to form a mixture of distorted face and edge-sharing SnCe4Pt4 tetrahedra.
DOI: 10.17188/1281816
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four niobium selenide molecules. Nb4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Nb–Se bond lengths are 2.41 Å. Se2- is bonded in a single-bond geometry to one Nb4+ atom.
DOI: 10.17188/1281817
title: Materials Data on Sm2Pd2Pb by Materials Project

description: Sm2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.94 Å) and four longer (3.07 Å) Sm–Pd bond lengths. All Sm–Pb bond lengths are 3.49 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Sm, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–Pb bond lengths are 3.15 Å. Pb is bonded to eight equivalent Sm and four equivalent Pd atoms to form a mixture of face and corner-sharing PbSm8Pd4 cuboctahedra.