cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350400
title: Materials Data on MgSc3Ru2 by Materials Project

description: MgSc3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form a mixture of corner and face-sharing MgMg4Sc8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Sc bond lengths are 3.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.84 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Sc–Ru bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to eight Sc atoms.
DOI: 10.17188/1350401
title: Materials Data on OsN2 by Materials Project

description: OsN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Os6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Os–N bond lengths are 2.23 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Os6+ and one N3- atom. The N–N bond length is 1.41 Å.
DOI: 10.17188/1350402
title: Materials Data on EuSnHg by Materials Project

description: EuHgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Hg and six equivalent Sn atoms. There are three shorter (3.27 Å) and three longer (3.74 Å) Eu–Hg bond lengths. There are three shorter (3.33 Å) and three longer (3.66 Å) Eu–Sn bond lengths. Hg is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Sn atoms. There are three shorter (2.96 Å) and one longer (3.23 Å) Hg–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Hg atoms.
DOI: 10.17188/1350403
title: Materials Data on NdSe2 by Materials Project

description: NdSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Nd–Se bond distances ranging from 3.06–3.15 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.95 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SeNd5 trigonal bipyramids.
DOI: 10.17188/1350404
title: Materials Data on ReN2 by Materials Project

description: ReN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Re–N bond lengths are 2.22 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Re6+ and one N3- atom. The N–N bond length is 1.42 Å.
DOI: 10.17188/1350405
title: Materials Data on Li3NdSb2 by Materials Project

description: Li3NdSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent NdSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.22 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent NdSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.76 Å) and one longer (2.89 Å) Li–Sb bond lengths. Nd3+ is bonded to six equivalent Sb3- atoms to form NdSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent NdSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Nd–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Nd3+ atoms.
DOI: 10.17188/1350406
title: Materials Data on CoAs2 by Materials Project

description: CoAs2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co4+ is bonded to six equivalent As2- atoms to form a mixture of edge and corner-sharing CoAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Co–As bond lengths. As2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one As2- atom. The As–As bond length is 2.52 Å.
DOI: 10.17188/1350407
title: Materials Data on OsN2 by Materials Project

description: OsN2 is Corundum-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os6+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Os–N bond lengths are 2.13 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Os6+ and one N3- atom. The N–N bond length is 1.31 Å.
DOI: 10.17188/1350408
title: Materials Data on ErCuSn by Materials Project

description: ErCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of face and edge-sharing ErCu6Sn6 cuboctahedra. All Er–Cu bond lengths are 3.18 Å. All Er–Sn bond lengths are 3.18 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cu atoms.
DOI: 10.17188/1350409
title: Materials Data on LiCe(CuP)2 by Materials Project

description: LiCe(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent CeP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent CeP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.79 Å. Ce3+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent CeP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Ce–P bond lengths are 2.94 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.37 Å) and one longer (2.64 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Ce3+, and four equivalent Cu1+ atoms.
DOI: 10.17188/1350410
title: Materials Data on PtN2 by Materials Project

description: PtN2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing PtN6 pentagonal pyramids. All Pt–N bond lengths are 2.30 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Pt6+ and one N3- atom. The N–N bond length is 1.20 Å.
DOI: 10.17188/1350411
title: Materials Data on LaCuPb by Materials Project

description: LaCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing LaCu6Pb6 cuboctahedra. All La–Cu bond lengths are 3.38 Å. All La–Pb bond lengths are 3.38 Å. Cu is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.70 Å. Pb is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Cu atoms.
DOI: 10.17188/1350412
title: Materials Data on NdTlZn by Materials Project

description: NdZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of edge and face-sharing NdTl6Zn6 cuboctahedra. All Nd–Zn bond lengths are 3.36 Å. All Nd–Tl bond lengths are 3.36 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.77 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Zn atoms.
DOI: 10.17188/1350413
title: Materials Data on GdS2 by Materials Project

description: GdS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Gd–S bond distances ranging from 2.85–2.94 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.75 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.
DOI: 10.17188/1350414
title: Materials Data on PrZnGa by Materials Project

description: PrZnGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to six equivalent Zn and six equivalent Ga atoms to form a mixture of edge and face-sharing PrZn6Ga6 cuboctahedra. All Pr–Zn bond lengths are 3.25 Å. All Pr–Ga bond lengths are 3.25 Å. Zn is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. All Zn–Ga bond lengths are 2.60 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Zn atoms.
DOI: 10.17188/1350415
title: Materials Data on PrCoSi by Materials Project

description: PrCoSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.04 Å) and one longer (3.71 Å) Pr–Si bond lengths. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Pr3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1350416
title: Materials Data on Hf2TaN3 by Materials Project

description: Hf2TaN3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing HfN6 pentagonal pyramids. All Hf–N bond lengths are 2.16 Å. Ta is bonded in a hexagonal planar geometry to six equivalent N atoms. All Ta–N bond lengths are 2.67 Å. N is bonded to four equivalent Hf and two equivalent Ta atoms to form a mixture of face, edge, and corner-sharing NHf4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1350417
title: Materials Data on LaS2 by Materials Project

description: LaS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.95–3.06 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1350418
title: Materials Data on CeCoSi by Materials Project

description: CeCoSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.00 Å) and one longer (3.42 Å) Ce–Si bond lengths. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ce3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1350419
title: Materials Data on PrGeAu by Materials Project

description: PrAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded to six equivalent Au and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing PrGe6Au6 cuboctahedra. There are three shorter (3.20 Å) and three longer (3.36 Å) Pr–Au bond lengths. There are three shorter (3.12 Å) and three longer (3.44 Å) Pr–Ge bond lengths. Au is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ge atoms. All Au–Ge bond lengths are 2.64 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Au atoms.
DOI: 10.17188/1350420
title: Materials Data on MnCuAs by Materials Project

description: CuMnAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mn2+ is bonded to five equivalent As3- atoms to form a mixture of edge and corner-sharing MnAs5 square pyramids. There are one shorter (2.49 Å) and four longer (2.64 Å) Mn–As bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All Cu–As bond lengths are 2.56 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Mn2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1350421
title: Materials Data on EuCdPb by Materials Project

description: EuCdPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Pb atoms. There are three shorter (3.35 Å) and three longer (3.79 Å) Eu–Cd bond lengths. There are three shorter (3.38 Å) and three longer (3.75 Å) Eu–Pb bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Pb atoms. There are three shorter (3.03 Å) and one longer (3.27 Å) Cd–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Cd atoms.
DOI: 10.17188/1350422
title: Materials Data on Tm(CuS)2 by Materials Project

description: Tm(CuS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm is bonded to six equivalent S atoms to form distorted edge-sharing TmS6 octahedra. All Tm–S bond lengths are 2.80 Å. Cu is bonded in a 4-coordinate geometry to four equivalent S atoms. There are three shorter (2.32 Å) and one longer (2.51 Å) Cu–S bond lengths. S is bonded in a 7-coordinate geometry to three equivalent Tm and four equivalent Cu atoms.
DOI: 10.17188/1350423
title: Materials Data on NdCoP by Materials Project

description: NdCoP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdCoP sheet oriented in the (0, 0, 1) direction. Nd2+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Nd–P bond lengths are 2.95 Å. Co1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.29 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Nd2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1350424
title: Materials Data on KMnBi by Materials Project

description: KMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All K–Mn bond lengths are 3.78 Å. There are four shorter (3.62 Å) and one longer (3.89 Å) K–Bi bond lengths. Mn is bonded to four equivalent K and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnK4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.91 Å. Bi is bonded in a 9-coordinate geometry to five equivalent K and four equivalent Mn atoms.
DOI: 10.17188/1350425
title: Materials Data on SmPbAu by Materials Project

description: SmAuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Au and six equivalent Pb atoms to form a mixture of edge and face-sharing SmPb6Au6 cuboctahedra. All Sm–Au bond lengths are 3.39 Å. All Sm–Pb bond lengths are 3.39 Å. Au is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Pb atoms. All Au–Pb bond lengths are 2.82 Å. Pb is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Au atoms.
DOI: 10.17188/1350426
title: Materials Data on PrSe2 by Materials Project

description: PrSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.07–3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and four equivalent Se2- atoms. All Se–Se bond lengths are 2.96 Å.
DOI: 10.17188/1350427
title: Materials Data on GdTlZn by Materials Project

description: GdZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of face and edge-sharing GdTl6Zn6 cuboctahedra. All Gd–Zn bond lengths are 3.31 Å. All Gd–Tl bond lengths are 3.31 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.75 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Zn atoms.
DOI: 10.17188/1350428
title: Materials Data on MgCuGe by Materials Project

description: MgCuGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg, four equivalent Cu, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing MgMg4Cu4Ge4 cuboctahedra. All Mg–Mg bond lengths are 2.83 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Ge bond lengths are 2.87 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Ge atoms. There are one shorter (2.43 Å) and four longer (2.84 Å) Cu–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Cu atoms.
DOI: 10.17188/1350429
title: Materials Data on CePbAu by Materials Project

description: CeAuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Au and six equivalent Pb atoms to form a mixture of edge and face-sharing CePb6Au6 cuboctahedra. All Ce–Au bond lengths are 3.41 Å. All Ce–Pb bond lengths are 3.41 Å. Au is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pb atoms. All Au–Pb bond lengths are 2.86 Å. Pb is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Au atoms.
DOI: 10.17188/1350430
title: Materials Data on ReN2 by Materials Project

description: ReN2 is Corundum-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form edge-sharing ReN6 octahedra. There are a spread of Re–N bond distances ranging from 2.09–2.13 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.37 Å.
DOI: 10.17188/1350431
title: Materials Data on KMgP by Materials Project

description: KMgP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are four shorter (3.43 Å) and one longer (3.49 Å) K–P bond lengths. Mg2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing MgP4 tetrahedra. All Mg–P bond lengths are 2.65 Å. P3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1350432
title: Materials Data on LiO2 by Materials Project

description: LiO2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with six equivalent OLi3O tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. O is bonded to three equivalent Li and one O atom to form distorted OLi3O tetrahedra that share corners with three equivalent LiO6 octahedra, corners with thirteen equivalent OLi3O tetrahedra, and an edgeedge with one OLi3O tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. The O–O bond length is 1.34 Å.
DOI: 10.17188/1350433
title: Materials Data on LuS2 by Materials Project

description: LuS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are five shorter (2.79 Å) and four longer (2.86 Å) Lu–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SLu5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.68 Å.
DOI: 10.17188/1350434
title: Materials Data on YBPd3 by Materials Project

description: YPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Pd atoms to form YPd12 cuboctahedra that share corners with twelve equivalent YPd12 cuboctahedra, faces with six equivalent YPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Y–Pd bond lengths are 3.06 Å. Pd is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.16 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent YPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1350435
title: Materials Data on CaSnHg by Materials Project

description: CaHgSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Hg and six equivalent Sn atoms to form a mixture of edge and face-sharing CaSn6Hg6 cuboctahedra. All Ca–Hg bond lengths are 3.46 Å. All Ca–Sn bond lengths are 3.46 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Sn atoms. All Hg–Sn bond lengths are 2.84 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Hg atoms.