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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMgSbPd by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SbPd by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSiNi2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnP by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbPd by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbPt by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3ZnC by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuSi2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeIr by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3S4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiTe2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNi2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MgSe4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuP by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPPt by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSbPt by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuS2 by Materials Project

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.

36 MATERIALS SCIENCE↗