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At least 1,153 records · Page 64
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DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–Sb bond lengths are 3.31 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.11–3.71 Å. Sb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6FeSb2 by Materials Project

Tb6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Tb–Fe bond lengths are 2.84 Å. Both Tb–Sb bond lengths are 3.24 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Tb–Fe bond length is 3.31 Å. All Tb–Sb bond lengths are 3.27 Å. Fe is bonded in a 9-coordinate geometry to nine Tb atoms. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Sb3 by Materials Project

Er5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.03–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Er–Sb bond lengths are 3.17 Å. Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeSb2 by Materials Project

Zr6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Zr–Fe bond length is 3.14 Å. All Zr–Sb bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Zr–Fe bond lengths are 2.61 Å. Both Zr–Sb bond lengths are 3.05 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5CuSb2 by Materials Project

CuSb2Ti5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Cu and four equivalent Sb atoms. Both Ti–Cu bond lengths are 2.70 Å. There are two shorter (2.79 Å) and two longer (3.01 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.57 Å. All Ti–Sb bond lengths are 2.74 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.57 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Sb4Au3 by Materials Project

Y3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Y–Au bond lengths are 3.05 Å. There are four shorter (3.39 Å) and four longer (3.51 Å) Y–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.81 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6NiSb2 by Materials Project

Hf6NiSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sb atoms. Both Hf–Ni bond lengths are 2.59 Å. Both Hf–Sb bond lengths are 3.00 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Hf–Ni bond length is 3.07 Å. All Hf–Sb bond lengths are 2.98 Å. Ni is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Sb by Materials Project

Sr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sr–Sb bond lengths are 3.50 Å. In the second Sr site, Sr is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing SrSb5 square pyramids. There are one shorter (3.34 Å) and four longer (3.66 Å) Sr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5SbPd2 by Materials Project

Lu5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted LuSb2Pd3 trigonal bipyramids that share corners with four equivalent LuSb2Pd4 octahedra, corners with twelve equivalent LuSb2Pd3 trigonal bipyramids, edges with seven equivalent LuSb2Pd3 trigonal bipyramids, faces with two equivalent LuSb2Pd4 octahedra, and a faceface with one LuSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are one shorter (2.94 Å) and two longer (2.95 Å) Lu–Pd bond lengths. Both Lu–Sb bond lengths are 3.20 Å. In the second Lu site, Lu is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted LuSb2Pd4 octahedra that share corners with six equivalent LuSb2Pd4 octahedra, corners with sixteen equivalent LuSb2Pd3 trigonal bipyramids, and faces with eight equivalent LuSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–48°. All Lu–Pd bond lengths are 2.93 Å. Both Lu–Sb bond lengths are 3.38 Å. Pd is bonded in a 8-coordinate geometry to eight Lu atoms. Sb is bonded in a 10-coordinate geometry to ten Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Sb3 by Materials Project

Tb5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Tb–Sb bond distances ranging from 3.08–3.41 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Tb–Sb bond lengths are 3.21 Å. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCu2Sb by Materials Project

MnCu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sb atoms. All Mn–Cu bond lengths are 2.73 Å. All Mn–Sb bond lengths are 3.15 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Cu–Sb bond lengths are 2.73 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Sb2Rh by Materials Project

Ti5RhSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Rh and four equivalent Sb atoms. Both Ti–Rh bond lengths are 2.68 Å. There are two shorter (2.81 Å) and two longer (3.08 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.62 Å. All Ti–Sb bond lengths are 2.76 Å. Rh is bonded in a 10-coordinate geometry to eight equivalent Ti atoms. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNi2Sb by Materials Project

ZrNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Zr–Ni bond lengths are 2.74 Å. All Zr–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.74 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Sb3 by Materials Project

Yb5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.10–3.66 Å. In the second Yb site, Yb is bonded to six equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Yb–Sb bond lengths are 3.29 Å. Sb is bonded in a 9-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiSb by Materials Project

LuNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Lu–Ni bond lengths are 2.71 Å. All Lu–Sb bond lengths are 3.13 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.71 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSbPd by Materials Project

YbPdSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are a spread of Yb–Pd bond distances ranging from 3.18–3.44 Å. There are a spread of Yb–Sb bond distances ranging from 3.22–3.38 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.71–2.86 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Sb by Materials Project

Mn2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent MnMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Mn–Mn bond lengths. All Mn–Sb bond lengths are 2.68 Å. In the second Mn site, Mn is bonded to four equivalent Mn and five equivalent Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with four equivalent MnMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. There are one shorter (2.73 Å) and four longer (2.78 Å) Mn–Sb bond lengths. Sb is bonded in a distorted q6 geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFeSb by Materials Project

FeZnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe is bonded to six equivalent Zn and four equivalent Sb atoms to form distorted FeZn6Sb4 tetrahedra that share corners with four equivalent ZnFe6Sb4 tetrahedra, corners with six equivalent FeZn6Sb4 tetrahedra, edges with six equivalent ZnFe6Sb4 tetrahedra, and faces with twelve equivalent FeZn6Sb4 tetrahedra. All Fe–Zn bond lengths are 3.11 Å. All Fe–Sb bond lengths are 2.69 Å. Zn is bonded to six equivalent Fe and four equivalent Sb atoms to form distorted ZnFe6Sb4 tetrahedra that share corners with four equivalent FeZn6Sb4 tetrahedra, corners with six equivalent ZnFe6Sb4 tetrahedra, edges with six equivalent FeZn6Sb4 tetrahedra, and faces with twelve equivalent ZnFe6Sb4 tetrahedra. All Zn–Sb bond lengths are 2.69 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗