Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ce”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeFe9Si4 by Materials Project

CeFe9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Fe and eight equivalent Si atoms. There are eight shorter (3.19 Å) and eight longer (3.32 Å) Ce–Fe bond lengths. All Ce–Si bond lengths are 3.25 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, six Fe, and four equivalent Si atoms to form a mixture of distorted face and corner-sharing FeCe2Fe6Si4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.56 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ce, three Fe, and four equivalent Si atoms. The Fe–Fe bond length is 2.48 Å. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the third Fe site, Fe is bonded to eight Fe and four equivalent Si atoms to form a mixture of face and corner-sharing FeFe8Si4 cuboctahedra. All Fe–Si bond lengths are 2.35 Å. Si is bonded in a 12-coordinate geometry to two equivalent Ce, nine Fe, and one Si atom. The Si–Si bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are six inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.74 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi3Pt by Materials Project

CePtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to five equivalent Pt and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.38 Å) Ce–Pt bond lengths. There are a spread of Ce–Si bond distances ranging from 3.12–3.33 Å. Pt is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.41 Å) and four longer (2.42 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ce and two equivalent Pt atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Er by Materials Project

ErCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ce atoms to form ErCe12 cuboctahedra that share corners with twelve equivalent ErCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Er4 cuboctahedra, faces with six equivalent ErCe12 cuboctahedra, and faces with twelve equivalent CeCe8Er4 cuboctahedra. All Er–Ce bond lengths are 3.42 Å. Ce is bonded to four equivalent Er and eight equivalent Ce atoms to form CeCe8Er4 cuboctahedra that share corners with twelve equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen equivalent CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Er4 cuboctahedra. All Ce–Ce bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY by Materials Project

CeY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Ce and six equivalent Y atoms to form CeCe6Y6 cuboctahedra that share corners with eighteen equivalent CeCe6Y6 cuboctahedra, edges with six equivalent CeCe6Y6 cuboctahedra, edges with twelve equivalent YCe6Y6 cuboctahedra, faces with eight equivalent CeCe6Y6 cuboctahedra, and faces with twelve equivalent YCe6Y6 cuboctahedra. All Ce–Ce bond lengths are 3.52 Å. All Ce–Y bond lengths are 3.53 Å. Y is bonded to six equivalent Ce and six equivalent Y atoms to form YCe6Y6 cuboctahedra that share corners with eighteen equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with twelve equivalent CeCe6Y6 cuboctahedra, faces with eight equivalent YCe6Y6 cuboctahedra, and faces with twelve equivalent CeCe6Y6 cuboctahedra. All Y–Y bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCu4 by Materials Project

CeCu4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Cu and four equivalent Al atoms. There are a spread of Ce–Cu bond distances ranging from 2.93–3.31 Å. All Ce–Al bond lengths are 3.34 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Al atoms. All Cu–Cu bond lengths are 2.57 Å. Both Cu–Al bond lengths are 2.56 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Al atoms to form distorted CuCe4Al2Cu6 cuboctahedra that share corners with four equivalent AlCe4Cu8 cuboctahedra, corners with twelve equivalent CuCe4Al2Cu6 cuboctahedra, edges with four equivalent AlCe4Cu8 cuboctahedra, edges with six equivalent CuCe4Al2Cu6 cuboctahedra, faces with four equivalent AlCe4Cu8 cuboctahedra, and faces with six equivalent CuCe4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. Both Cu–Al bond lengths are 2.56 Å. Al is bonded to four equivalent Ce and eight Cu atoms to form distorted AlCe4Cu8 cuboctahedra that share corners with eight equivalent CuCe4Al2Cu6 cuboctahedra, corners with eight equivalent AlCe4Cu8 cuboctahedra, edges with two equivalent AlCe4Cu8 cuboctahedra, edges with eight equivalent CuCe4Al2Cu6 cuboctahedra, faces with two equivalent AlCe4Cu8 cuboctahedra, and faces with eight equivalent CuCe4Al2Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcCe3 by Materials Project

AcCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ce atoms to form AcCe12 cuboctahedra that share corners with twelve equivalent AcCe12 cuboctahedra, edges with twenty-four equivalent CeAc4Ce8 cuboctahedra, faces with six equivalent AcCe12 cuboctahedra, and faces with twelve equivalent CeAc4Ce8 cuboctahedra. All Ac–Ce bond lengths are 3.52 Å. Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen equivalent CeAc4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr4S7 by Materials Project

Er4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Er–S bond distances ranging from 2.72–2.94 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Er–S bond distances ranging from 2.73–2.94 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Er–S bond distances ranging from 2.64–2.84 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.76–2.91 Å. There are seven inequivalent S sites. In the first S site, S is bonded to three Er and one Ce atom to form SCeEr3 tetrahedra that share corners with three SCeEr3 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SCeEr3 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SCeEr3 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SCeEr3 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SCeEr3 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S site, S is bonded to four Er and one Ce atom to form SCeEr4 trigonal bipyramids that share corners with five SCeEr3 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with five SCeEr3 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SCeEr3 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Er and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlNi4 by Materials Project

CeNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.95 Å) and twelve longer (3.22 Å) Ce–Ni bond lengths. All Ce–Al bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ce, six equivalent Ni, and three equivalent Al atoms to form NiCe3Al3Ni6 cuboctahedra that share corners with nine equivalent AlCe3Ni9 cuboctahedra, corners with twelve equivalent NiCe4Al2Ni6 cuboctahedra, edges with six equivalent NiCe3Al3Ni6 cuboctahedra, faces with three equivalent AlCe3Ni9 cuboctahedra, and faces with twenty NiCe3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Al bond lengths are 2.95 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Al atoms to form distorted NiCe4Al2Ni6 cuboctahedra that share corners with four equivalent AlCe3Ni9 cuboctahedra, corners with twenty NiCe3Al3Ni6 cuboctahedra, edges with ten equivalent NiCe4Al2Ni6 cuboctahedra, faces with six equivalent AlCe3Ni9 cuboctahedra, and faces with sixteen NiCe3Al3Ni6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.46 Å. Al is bonded to three equivalent Ce and nine Ni atoms to form distorted AlCe3Ni9 cuboctahedra that share corners with twenty-one NiCe3Al3Ni6 cuboctahedra, edges with six equivalent AlCe3Ni9 cuboctahedra, faces with two equivalent AlCe3Ni9 cuboctahedra, and faces with twenty-one NiCe3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeRhPb by Materials Project

CeRhPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Rh and six equivalent Pb atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Ce–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.42 Å) Ce–Pb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pb atoms. All Rh–Pb bond lengths are 2.89 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ce atoms to form a mixture of face, edge, and corner-sharing MgCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.44 Å. Ce is bonded in a 12-coordinate geometry to five equivalent Mg and seven equivalent Ce atoms. There are a spread of Ce–Ce bond distances ranging from 2.72–3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2 by Materials Project

CeMg2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ce atoms to form distorted MgCe5Mg7 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve equivalent MgCe5Mg7 cuboctahedra, edges with four equivalent CeCe2Mg10 cuboctahedra, edges with fourteen equivalent MgCe5Mg7 cuboctahedra, faces with eight equivalent CeCe2Mg10 cuboctahedra, and faces with twelve equivalent MgCe5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.46 Å. There are a spread of Mg–Ce bond distances ranging from 3.31–3.48 Å. Ce is bonded to ten equivalent Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve equivalent MgCe5Mg7 cuboctahedra, edges with eight equivalent MgCe5Mg7 cuboctahedra, edges with ten equivalent CeCe2Mg10 cuboctahedra, faces with four equivalent CeCe2Mg10 cuboctahedra, and faces with sixteen equivalent MgCe5Mg7 cuboctahedra. Both Ce–Ce bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CeS7 by Materials Project

Tb4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with four TbS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Tb–S bond distances ranging from 2.74–2.95 Å. In the second Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six TbS6 octahedra, edges with four TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tb–S bond distances ranging from 2.75–2.96 Å. In the third Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, and edges with six TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Tb–S bond distances ranging from 2.68–2.77 Å. In the fourth Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tb–S bond distances ranging from 2.68–2.86 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three TbS6 octahedra, corners with six TbS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent TbS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Ce–S bond distances ranging from 2.76–2.92 Å. There are seven inequivalent S sites. In the first S site, S is bonded to four Tb and one Ce atom to form STb4Ce trigonal bipyramids that share corners with five STb3Ce tetrahedra, corners with four STb5 trigonal bipyramids, an edgeedge with one STb4 tetrahedra, and edges with five STb4Ce trigonal bipyramids. In the second S site, S is bonded to three Tb and two equivalent Ce atoms to form STb3Ce2 trigonal bipyramids that share corners with five STb3Ce tetrahedra, corners with four STb5 trigonal bipyramids, an edgeedge with one STb3Ce tetrahedra, and edges with five STb4Ce trigonal bipyramids. In the third S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb3Ce tetrahedra, corners with six STb4Ce trigonal bipyramids, edges with three STb3Ce tetrahedra, and edges with six STb3Ce2 trigonal bipyramids. In the fourth S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb4 tetrahedra, corners with six STb4Ce trigonal bipyramids, edges with three STb3Ce tetrahedra, and edges with six STb4Ce trigonal bipyramids. In the fifth S site, S is bonded to three Tb and one Ce atom to form STb3Ce tetrahedra that share corners with three STb3Ce tetrahedra, corners with nine STb4Ce trigonal bipyramids, and edges with four STb3Ce2 trigonal bipyramids. In the sixth S site, S is bonded to four Tb atoms to form distorted STb4 tetrahedra that share corners with three STb3Ce tetrahedra, corners with nine STb4Ce trigonal bipyramids, and edges with four STb4Ce trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Tb and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17C3 by Materials Project

Ce2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.06 Å) and three longer (3.32 Å) Ce–Fe bond lengths. All Ce–C bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent CCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent CCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen equivalent CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ce bond lengths are 3.50 Å. Ce is bonded to three equivalent Mg and nine equivalent Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with seven equivalent MgCe6Mg6 cuboctahedra, and faces with thirteen equivalent CeCe9Mg3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.61 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeNi10 by Materials Project

CeLaNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.77–3.16 Å. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.87–3.19 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.83 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.74 Å. In the third Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with sixteen NiLa2Ce2Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form NiCe4Ni8 cuboctahedra that share corners with sixteen NiLa2Ce2Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiCe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded to two equivalent Ce, two equivalent La, and eight Ni atoms to form NiLa2Ce2Ni8 cuboctahedra that share corners with sixteen NiLa4Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ce3Si8(S8I)4 by Materials Project

Ce3La9Si8(S8I)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.95–3.16 Å. The Ce–I bond length is 3.55 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.95–3.17 Å. The Ce–I bond length is 3.56 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.96–3.16 Å. The Ce–I bond length is 3.56 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.98–3.15 Å. The La–I bond length is 3.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.98–3.15 Å. The La–I bond length is 3.54 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.97–3.15 Å. The La–I bond length is 3.54 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.99–3.14 Å. The La–I bond length is 3.53 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.98–3.14 Å. The La–I bond length is 3.53 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.32 Å. The La–I bond length is 3.35 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.33 Å. The La–I bond length is 3.35 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.34 Å. The La–I bond length is 3.35 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.34 Å. The La–I bond length is 3.35 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+, one La3+, and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+, one La3+, and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the thirty-first S2- site, S2- is bonded in a 1-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Ce3+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ce3+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaCu4 by Materials Project

CeCu4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are three shorter (3.02 Å) and twelve longer (3.31 Å) Ce–Cu bond lengths. All Ce–Ga bond lengths are 3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, six equivalent Cu, and three equivalent Ga atoms to form distorted CuCe3Ga3Cu6 cuboctahedra that share corners with nine equivalent GaCe3Cu9 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with six equivalent CuCe3Ga3Cu6 cuboctahedra, faces with three equivalent GaCe3Cu9 cuboctahedra, and faces with twenty CuCe3Ga3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 3.02 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe3Cu9 cuboctahedra, corners with twenty CuCe3Ga3Cu6 cuboctahedra, edges with ten equivalent CuCe4Ga2Cu6 cuboctahedra, faces with six equivalent GaCe3Cu9 cuboctahedra, and faces with sixteen CuCe3Ga3Cu6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.54 Å. Ga is bonded to three equivalent Ce and nine Cu atoms to form distorted GaCe3Cu9 cuboctahedra that share corners with twenty-one CuCe3Ga3Cu6 cuboctahedra, edges with six equivalent GaCe3Cu9 cuboctahedra, faces with two equivalent GaCe3Cu9 cuboctahedra, and faces with twenty-one CuCe3Ga3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗