cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1186681
title: Materials Data on La(SiIr)2 by Materials Project

description: La(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.22 Å) and four longer (3.25 Å) La–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. All Ir–Si bond lengths are 2.46 Å. In the second Ir3+ site, Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La2+ and five Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Ir3+ atoms.
DOI: 10.17188/1186682
title: Materials Data on MnSbIr by Materials Project

description: IrMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded to four equivalent Ir and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing MnSb6Ir4 tetrahedra. All Mn–Ir bond lengths are 2.65 Å. All Mn–Sb bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ir–Sb bond lengths are 2.65 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Ir atoms.
DOI: 10.17188/1186683
title: Materials Data on P2Ir by Materials Project

description: IrP2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six P2- atoms to form IrP6 octahedra that share corners with eight equivalent IrP6 octahedra, corners with six PPIr3 tetrahedra, and edges with two equivalent IrP6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–P bond distances ranging from 2.34–2.43 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to three equivalent Ir4+ and one P2- atom to form PPIr3 tetrahedra that share corners with three equivalent IrP6 octahedra, corners with thirteen PPIr3 tetrahedra, and an edgeedge with one PPIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–71°. The P–P bond length is 2.24 Å. In the second P2- site, P2- is bonded to three equivalent Ir4+ and one P2- atom to form PPIr3 tetrahedra that share corners with three equivalent IrP6 octahedra, corners with thirteen PPIr3 tetrahedra, and an edgeedge with one PPIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°.
DOI: 10.17188/1186684
title: Materials Data on K by Materials Project

description: K is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent K atoms to form a mixture of edge, corner, and face-sharing KK12 cuboctahedra. All K–K bond lengths are 4.71 Å.
DOI: 10.17188/1186692
title: Materials Data on K3Sb by Materials Project

description: K3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All K–K bond lengths are 3.71 Å. In the second K1+ site, K1+ is bonded to four equivalent K1+ and four equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing KK4Sb4 tetrahedra. All K–Sb bond lengths are 3.71 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1186693
title: Materials Data on KZnSb by Materials Project

description: KZnSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. All K–Sb bond lengths are 3.79 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Zn–Sb bond lengths are 2.64 Å. Sb3- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1186694
title: Materials Data on La3Si2 by Materials Project

description: La3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. There are four shorter (3.21 Å) and two longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. Si4- is bonded in a 9-coordinate geometry to eight La+2.67+ and one Si4- atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1186695
title: Materials Data on NaAlTe2 by Materials Project

description: NaAlTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Na–Te bond lengths are 3.52 Å. Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.67 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1186696
title: Materials Data on NaGaTe2 by Materials Project

description: NaGaTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Na–Te bond lengths are 3.51 Å. Ga3+ is bonded to four equivalent Te2- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1186697
title: Materials Data on KAlTe2 by Materials Project

description: KAlTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to two equivalent K1+ and eight equivalent Te2- atoms. Both K–K bond lengths are 3.51 Å. All K–Te bond lengths are 3.72 Å. Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.67 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1186698
title: Materials Data on NaAlSe2 by Materials Project

description: NaAlSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Na–Se bond lengths are 3.28 Å. Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1186699
title: Materials Data on Na3SbS4 by Materials Project

description: Na3SbS4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.97 Å) and four longer (3.48 Å) Na–S bond lengths. Sb5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sb–S bond lengths are 2.37 Å. S2- is bonded to six equivalent Na1+ and one Sb5+ atom to form a mixture of distorted corner, edge, and face-sharing SNa6Sb trigonal pyramids.
DOI: 10.17188/1186700
title: Materials Data on Zr3O by Materials Project

description: Zr3O is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.29 Å. O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1186701
title: Materials Data on Na by Materials Project

description: Na is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Na atoms to form a mixture of edge, face, and corner-sharing NaNa12 cuboctahedra. There are six shorter (3.73 Å) and six longer (3.76 Å) Na–Na bond lengths.
DOI: 10.17188/1186702
title: Materials Data on Li by Materials Project

description: Li is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Li atoms to form a mixture of corner, edge, and face-sharing LiLi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.08 Å) Li–Li bond lengths.
DOI: 10.17188/1186703
title: Materials Data on KCdF3 by Materials Project

description: KCdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CdF6 octahedra. All K–F bond lengths are 3.16 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent CdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–F bond lengths are 2.24 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1186704
title: Materials Data on LaSb by Materials Project

description: LaSb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All La–Sb bond lengths are 3.43 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms.
DOI: 10.17188/1186705
title: Materials Data on LiMgP by Materials Project

description: LiMgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Mg2+ and four equivalent P3- atoms to form distorted LiMg4P4 tetrahedra that share corners with twelve equivalent PLi4Mg6 tetrahedra, edges with twelve equivalent LiMg4P4 tetrahedra, and faces with four equivalent PLi4Mg6 tetrahedra. All Li–Mg bond lengths are 2.50 Å. All Li–P bond lengths are 2.50 Å. Mg2+ is bonded in a 10-coordinate geometry to four equivalent Li1+ and six equivalent P3- atoms. All Mg–P bond lengths are 2.89 Å. P3- is bonded to four equivalent Li1+ and six equivalent Mg2+ atoms to form distorted PLi4Mg6 tetrahedra that share corners with six equivalent PLi4Mg6 tetrahedra, corners with twelve equivalent LiMg4P4 tetrahedra, faces with four equivalent LiMg4P4 tetrahedra, and faces with twelve equivalent PLi4Mg6 tetrahedra.
DOI: 10.17188/1186706
title: Materials Data on LiMgSbPd by Materials Project

description: LiMgPdSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg, six equivalent Pd, and four equivalent Sb atoms. All Li–Mg bond lengths are 2.84 Å. All Li–Pd bond lengths are 3.28 Å. All Li–Sb bond lengths are 2.84 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li, four equivalent Pd, and six equivalent Sb atoms. All Mg–Pd bond lengths are 2.84 Å. All Mg–Sb bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li, four equivalent Mg, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.84 Å. Sb is bonded in a 8-coordinate geometry to four equivalent Li, six equivalent Mg, and four equivalent Pd atoms.
DOI: 10.17188/1186707
title: Materials Data on Li2SbPd by Materials Project

description: Li2PdSb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Sb atoms to form distorted LiSb6Pd4 tetrahedra that share corners with six equivalent LiSb6Pd4 tetrahedra, edges with twelve equivalent LiSb4Pd6 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sb bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sb atoms to form distorted LiSb4Pd6 tetrahedra that share corners with six equivalent LiSb4Pd6 tetrahedra, edges with twelve equivalent LiSb6Pd4 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sb bond lengths are 2.77 Å. Pd is bonded in a 4-coordinate geometry to ten Li and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.77 Å. Sb is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.
DOI: 10.17188/1186708
title: Materials Data on LiSiNi2 by Materials Project

description: LiNi2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent Ni+1.50+ and six equivalent Si4- atoms. All Li–Ni bond lengths are 2.40 Å. All Li–Si bond lengths are 2.77 Å. Ni+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Ni–Si bond lengths are 2.40 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Li1+ and eight equivalent Ni+1.50+ atoms.
DOI: 10.17188/1186709
title: Materials Data on LiZnP by Materials Project

description: LiZnP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve equivalent LiP4 tetrahedra, and edges with six equivalent ZnP4 tetrahedra. All Li–P bond lengths are 2.49 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent ZnP4 tetrahedra, and edges with six equivalent LiP4 tetrahedra. All Zn–P bond lengths are 2.49 Å. P3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1186710
title: Materials Data on MgSbPd by Materials Project

description: MgPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing MgSb6Pd4 tetrahedra. All Mg–Pd bond lengths are 2.75 Å. All Mg–Sb bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.75 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Pd atoms.
DOI: 10.17188/1186711
title: Materials Data on MgSbPt by Materials Project

description: MgPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Pt and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing MgSb6Pt4 tetrahedra. All Mg–Pt bond lengths are 2.75 Å. All Mg–Sb bond lengths are 3.18 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Pt–Sb bond lengths are 2.75 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Pt atoms.
DOI: 10.17188/1186712
title: Materials Data on Mg3ZnC by Materials Project

description: Mg3ZnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mg–Zn bond lengths are 3.12 Å. Both Mg–C bond lengths are 2.20 Å. Zn is bonded to twelve equivalent Mg atoms to form ZnMg12 cuboctahedra that share corners with twelve equivalent ZnMg12 cuboctahedra, faces with six equivalent ZnMg12 cuboctahedra, and faces with eight equivalent CMg6 octahedra. C is bonded to six equivalent Mg atoms to form CMg6 octahedra that share corners with six equivalent CMg6 octahedra and faces with eight equivalent ZnMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186713
title: Materials Data on PuSi2 by Materials Project

description: PuSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing PuSi12 cuboctahedra. All Pu–Si bond lengths are 3.05 Å. Si is bonded in a 9-coordinate geometry to six equivalent Pu and three equivalent Si atoms. All Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1186714
title: Materials Data on TeIr by Materials Project

description: IrTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir is bonded in a 6-coordinate geometry to two equivalent Ir and six equivalent Te atoms. Both Ir–Ir bond lengths are 2.83 Å. All Ir–Te bond lengths are 2.76 Å. Te is bonded in a 6-coordinate geometry to six equivalent Ir atoms.
DOI: 10.17188/1186715
title: Materials Data on Fe3S4 by Materials Project

description: Fe3S4 is Calaverite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form distorted edge-sharing FeS6 pentagonal pyramids. All Fe–S bond lengths are 2.37 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.18 Å) and three longer (2.57 Å) Fe–S bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.16 Å) and three longer (2.58 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms. In the second S2- site, S2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SFe6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the third S2- site, S2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SFe6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.
DOI: 10.17188/1186716
title: Materials Data on LiTiTe2 by Materials Project

description: LiTiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Te2- atoms to form LiTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with six equivalent LiTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Te bond lengths are 2.92 Å. Ti3+ is bonded to six equivalent Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent LiTe6 octahedra, edges with six equivalent TiTe6 octahedra, and faces with two equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–Te bond lengths are 2.83 Å. Te2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing TeLi3Ti3 pentagonal pyramids.
DOI: 10.17188/1186798
title: Materials Data on YNi2 by Materials Project

description: YNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Y–Ni bond lengths are 2.97 Å. Ni is bonded to six equivalent Y and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiY6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å.
DOI: 10.17188/1186799
title: Materials Data on Lu by Materials Project

description: Lu is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Lu atoms. All Lu–Lu bond lengths are 3.38 Å.
DOI: 10.17188/1186800
title: Materials Data on Lu2MgSe4 by Materials Project

description: MgLu2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent LuSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.61 Å. Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent LuSe6 octahedra. All Lu–Se bond lengths are 2.82 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Lu3+ atoms.
DOI: 10.17188/1186801
title: Materials Data on LuP by Materials Project

description: PLu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing LuP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–P bond lengths are 2.77 Å. P3- is bonded to six equivalent Lu3+ atoms to form a mixture of corner and edge-sharing PLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186802
title: Materials Data on LuPPt by Materials Project

description: LuPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing LuP6Pt6 cuboctahedra. All Lu–Pt bond lengths are 3.03 Å. All Lu–P bond lengths are 3.03 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Lu3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.37 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Lu3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1186803
title: Materials Data on LuSbPt by Materials Project

description: PtLuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted corner and face-sharing LuSb6Pt4 tetrahedra. All Lu–Pt bond lengths are 2.83 Å. All Lu–Sb bond lengths are 3.27 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Lu3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.83 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Lu3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1186804
title: Materials Data on LuS2 by Materials Project

description: LuS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Lu–S bond lengths are 3.21 Å. S+1.50- is bonded to six equivalent Lu3+ and six equivalent S+1.50- atoms to form a mixture of corner, edge, and face-sharing SLu6S6 cuboctahedra. All S–S bond lengths are 2.74 Å.
DOI: 10.17188/1186805
title: Materials Data on Ta2N by Materials Project

description: Ta2N is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2N sheet oriented in the (0, 0, 1) direction. Ta is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ta–N bond lengths are 2.18 Å. N is bonded to six equivalent Ta atoms to form edge-sharing NTa6 octahedra.