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At least 739 records · Page 41
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DOE OSTI2020

Materials Data on YInAu2 by Materials Project

YAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Y–Au bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent In atoms. All Au–In bond lengths are 3.04 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

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Materials Data on ZrGaNi2 by Materials Project

ZrNi2Ga 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 Ga atoms. All Zr–Ni bond lengths are 2.65 Å. All Zr–Ga bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.65 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Zr and eight equivalent Ni atoms.

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Materials Data on Mn2SnW by Materials Project

Mn2WSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All W–Mn bond lengths are 2.64 Å. Mn is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Sn atoms. All Mn–Sn bond lengths are 2.64 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Mn atoms.

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Materials Data on MnInCu2 by Materials Project

Cu2MnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Mn–Cu bond lengths are 2.68 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent In atoms. All Cu–In bond lengths are 2.68 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInCu2 by Materials Project

DyCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Dy–Cu bond lengths are 2.87 Å. All Dy–In bond lengths are 3.31 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent In atoms. All Cu–In bond lengths are 2.87 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Dy and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiInCu2 by Materials Project

TiCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Cu–In bond lengths are 2.71 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnInNi2 by Materials Project

Ni2MnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mn–Ni bond lengths are 2.62 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent In atoms. All Ni–In bond lengths are 2.62 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGaCo2 by Materials Project

Co2VGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All V–Co bond lengths are 2.49 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight Ni atoms. There are six shorter (2.50 Å) and two longer (2.66 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.43–2.88 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.73 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti and one Ni atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Hf7O16 by Materials Project

Ca2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. There are seven inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Hf–O bond distances ranging from 2.03–2.28 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Hf–O bond distances ranging from 2.03–2.28 Å. In the third Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the fourth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Hf–O bond distances ranging from 2.03–2.28 Å. In the fifth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the sixth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Hf–O bond distances ranging from 2.03–2.28 Å. In the seventh Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCaHf3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OCaHf3 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.

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Materials Data on Tl3AgI5 by Materials Project

AgTl3I5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ag2+ is bonded to six I1- atoms to form face-sharing AgI6 octahedra. There are three shorter (3.10 Å) and three longer (3.14 Å) Ag–I bond lengths. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fifth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. The I–Tl bond length is 3.63 Å. In the sixth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å. In the eighth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the ninth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the tenth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the eleventh I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the twelfth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. The I–Tl bond length is 3.64 Å. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Tl bond lengths are 3.64 Å. In the fourteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. In the fifteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. In the sixteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å.

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Materials Data on BaMnSb2 by Materials Project

BaMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Ba bond lengths are 3.62 Å. All Sb–Mn bond lengths are 2.75 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Mn bond lengths are 2.75 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgTl by Materials Project

Li2MgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Li–Mg bond lengths are 2.94 Å. All Li–Tl bond lengths are 2.94 Å. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6Ni7Ge2 by Materials Project

Ni7Zn6Ge2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Zn and two equivalent Ge atoms. There are a spread of Ni–Zn bond distances ranging from 2.48–2.51 Å. Both Ni–Ge bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to seven Ni and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.86 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Ni atoms. Ge is bonded to six equivalent Ni and six equivalent Zn atoms to form face-sharing GeZn6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Fe2CoGe by Materials Project

Fe2CoGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ge atoms. All Fe–Co bond lengths are 2.48 Å. All Fe–Ge bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg2Ge by Materials Project

LiMg2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.92 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Mg–Ge bond lengths are 2.92 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

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Materials Data on Li2GePd by Materials Project

Li2PdGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ge atoms. All Li–Pd bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.62 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErInAg2 by Materials Project

ErAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Er–Ag bond lengths are 3.02 Å. All Er–In bond lengths are 3.49 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent In atoms. All Ag–In bond lengths are 3.02 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Er and eight equivalent Ag atoms.

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