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At least 793 records · Page 44
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DOE OSTI2020

Materials Data on VRu3C by Materials Project

VCRu3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Ru atoms to form VRu12 cuboctahedra that share corners with twelve equivalent VRu12 cuboctahedra, faces with six equivalent VRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All V–Ru bond lengths are 2.83 Å. Ru is bonded in a distorted linear geometry to four equivalent V and two equivalent C atoms. Both Ru–C bond lengths are 2.00 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent VRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGeRu by Materials Project

HoRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Ge atoms. There are a spread of Ho–Ru bond distances ranging from 2.94–3.00 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.30 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.54–2.59 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ru atoms.

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DOE OSTI2020

Materials Data on LuGeRu by Materials Project

LuRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Ge atoms. There are a spread of Lu–Ru bond distances ranging from 2.94–3.00 Å. There are a spread of Lu–Ge bond distances ranging from 2.98–3.03 Å. Ru is bonded in a 10-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.52–2.57 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaRu3C by Materials Project

TaCRu3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Ru atoms to form TaRu12 cuboctahedra that share corners with twelve equivalent TaRu12 cuboctahedra, faces with six equivalent TaRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Ta–Ru bond lengths are 2.87 Å. Ru is bonded in a distorted linear geometry to four equivalent Ta and two equivalent C atoms. Both Ru–C bond lengths are 2.03 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent TaRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSiRu by Materials Project

ErRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Si atoms. There are a spread of Er–Ru bond distances ranging from 2.93–2.95 Å. There are a spread of Er–Si bond distances ranging from 2.98–3.02 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.55 Å. Si is bonded in a 10-coordinate geometry to five equivalent Er and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPRu by Materials Project

ZrRuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ru and five equivalent P atoms. There are a spread of Zr–Ru bond distances ranging from 2.92–3.01 Å. There are a spread of Zr–P bond distances ranging from 2.76–2.78 Å. Ru is bonded in a 12-coordinate geometry to six equivalent Zr and four equivalent P atoms. There are a spread of Ru–P bond distances ranging from 2.41–2.48 Å. P is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdB2Ru3 by Materials Project

GdRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Gd, twelve equivalent Ru, and six equivalent B atoms. Both Gd–Gd bond lengths are 3.03 Å. All Gd–Ru bond lengths are 3.15 Å. All Gd–B bond lengths are 3.19 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Gd and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(GeRu)2 by Materials Project

CeRu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Ce–Ru bond lengths are 3.30 Å. All Ce–Ge bond lengths are 3.31 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbRu3C by Materials Project

NbCRu3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Ru atoms to form NbRu12 cuboctahedra that share corners with twelve equivalent NbRu12 cuboctahedra, faces with six equivalent NbRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Nb–Ru bond lengths are 2.87 Å. Ru is bonded in a distorted linear geometry to four equivalent Nb and two equivalent C atoms. Both Ru–C bond lengths are 2.03 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent NbRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThRu3C by Materials Project

ThRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ru atoms to form ThRu12 cuboctahedra that share corners with twelve equivalent ThRu12 cuboctahedra, faces with six equivalent ThRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Th–Ru bond lengths are 2.99 Å. Ru is bonded to four equivalent Th and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuTh4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.12 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ThRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(GeRu)2 by Materials Project

NdRu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Nd–Ru bond lengths are 3.32 Å. All Nd–Ge bond lengths are 3.32 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4RuI5 by Materials Project

Pr4RuI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.61 Å. In the second Pr site, Pr is bonded to two equivalent Ru and four I atoms to form a mixture of edge and corner-sharing PrRu2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Ru bond lengths are 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.47 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB2Ru3 by Materials Project

LaRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Ru, and six equivalent B atoms. Both La–La bond lengths are 3.03 Å. All La–Ru bond lengths are 3.19 Å. All La–B bond lengths are 3.24 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoB2Ru3 by Materials Project

HoRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Ru, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.04 Å. All Ho–Ru bond lengths are 3.14 Å. All Ho–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi2Ru3 by Materials Project

CeRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to twelve equivalent Ru and six equivalent Si atoms. All Ce–Ru bond lengths are 3.34 Å. All Ce–Si bond lengths are 3.25 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent Si atoms. All Ru–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSn3Ru by Materials Project

LaRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All La–Ru bond lengths are 3.49 Å. There are eight shorter (3.44 Å) and four longer (3.45 Å) La–Sn bond lengths. In the second La site, La is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All La–Sn bond lengths are 3.48 Å. Ru is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.71 Å. Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyB2Ru3 by Materials Project

DyRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Ru, and six equivalent B atoms. Both Dy–Dy bond lengths are 3.04 Å. All Dy–Ru bond lengths are 3.15 Å. All Dy–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErB2Ru3 by Materials Project

ErRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Ru, and six equivalent B atoms. Both Er–Er bond lengths are 3.03 Å. All Er–Ru bond lengths are 3.14 Å. All Er–B bond lengths are 3.17 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Er and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ru atoms.

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