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DOE OSTI2020

Materials Data on Ce3Al by Materials Project

Ce3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Al atoms to form distorted CeCe8Al4 cuboctahedra that share corners with twelve equivalent CeCe8Al4 cuboctahedra, edges with eight equivalent AlCe12 cuboctahedra, edges with sixteen equivalent CeCe8Al4 cuboctahedra, faces with four equivalent AlCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Al4 cuboctahedra. All Ce–Ce bond lengths are 3.32 Å. All Ce–Al bond lengths are 3.32 Å. Al is bonded to twelve equivalent Ce atoms to form AlCe12 cuboctahedra that share corners with twelve equivalent AlCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Al4 cuboctahedra, faces with six equivalent AlCe12 cuboctahedra, and faces with twelve equivalent CeCe8Al4 cuboctahedra.

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Materials Data on CeTlPd by Materials Project

CePdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.11 Å) and one longer (3.23 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.46 Å) Ce–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Ce and four Pd atoms.

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Materials Data on CeSiRh2 by Materials Project

CeRh2Si crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to ten Rh and four equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.98–3.42 Å. All Ce–Si bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to six equivalent Ce, two equivalent Rh, and one Si atom. Both Rh–Rh bond lengths are 2.72 Å. The Rh–Si bond length is 2.37 Å. In the second Rh site, Rh is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing RhCe4Si4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Rh–Si bond lengths. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.

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Materials Data on CeGaNi by Materials Project

CeNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.87 Å) and one longer (2.90 Å) Ce–Ni bond lengths. There are two shorter (3.09 Å) and four longer (3.22 Å) Ce–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Ce and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.69 Å. Ga is bonded to six equivalent Ce, four Ni, and two equivalent Ga atoms to form a mixture of distorted edge, corner, and face-sharing GaCe6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å.

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Materials Data on CeNiGe2 by Materials Project

CeNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ce–Ni bond lengths are 3.22 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.27 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are one shorter (2.32 Å) and four longer (2.40 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ni atoms.

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Materials Data on CeAl5Ni2 by Materials Project

CeNi2Al5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ni and fourteen Al atoms. All Ce–Ni bond lengths are 3.16 Å. There are a spread of Ce–Al bond distances ranging from 3.30–3.53 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Ce and two equivalent Ni atoms. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce and three equivalent Ni atoms.

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Materials Data on Ce2Zn17 by Materials Project

Ce2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Ce and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with twenty-two ZnCe2Zn10 cuboctahedra, edges with ten ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.65 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fourth Zn site, Zn is bonded to three equivalent Ce and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å.

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Materials Data on Ce3S3N by Materials Project

Ce3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Ce–N bond length is 2.32 Å. There are a spread of Ce–S bond distances ranging from 2.81–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–S bond distances ranging from 2.86–3.04 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Ce–N bond lengths are 2.34 Å. There are a spread of Ce–S bond distances ranging from 2.85–3.10 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent SCe6 octahedra, corners with two equivalent NCe4 tetrahedra, and edges with two equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent NCe4 tetrahedra, edges with four equivalent SCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.

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Materials Data on Ce3CI5 by Materials Project

Ce3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share a cornercorner with one CeCI5 octahedra, corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.61 Å) and one longer (2.62 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.20–3.52 Å. In the second Ce3+ site, Ce3+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeC2I5 pentagonal bipyramid, an edgeedge with one CeCI5 octahedra, and edges with six CeC2I5 pentagonal bipyramids. The Ce–C bond length is 2.34 Å. There are a spread of Ce–I bond distances ranging from 3.10–3.37 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. There are one shorter (2.62 Å) and one longer (2.64 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.17–3.52 Å. C4- is bonded in a 6-coordinate geometry to five Ce3+ and one C4- atom. The C–C bond length is 1.42 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms.

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Materials Data on Ce2Ga12Ni by Materials Project

Ce2NiGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.17–3.37 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and three Ga atoms. There are one shorter (2.59 Å) and two longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. The Ga–Ga bond length is 2.43 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.02 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.

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Materials Data on Ce2Ga12Cu by Materials Project

Ce2CuGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.20–3.42 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.04 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.64 Å.

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Materials Data on Ce2Fe17N3 by Materials Project

Ce2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.34 Å) Ce–Fe bond lengths. All Ce–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second 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 NCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on Ce2Ga12Pd by Materials Project

Ce2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.21–3.41 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and three Ga atoms. The Ga–Ga bond length is 2.59 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.

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Materials Data on BaCeI4 by Materials Project

BaCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.64 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.34–3.41 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the third I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 tetrahedra. In the fourth I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 trigonal pyramids.

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Materials Data on CeSmI4 by Materials Project

SmCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Sm–I bond distances ranging from 3.22–3.41 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.23–3.53 Å. There are four inequivalent I sites. In the first I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 tetrahedra. In the second I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 tetrahedra. In the third I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 trigonal pyramids.

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Materials Data on CeNdI4 by Materials Project

NdCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Nd–I bond distances ranging from 3.27–3.43 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.24–3.54 Å. There are four inequivalent I sites. In the first I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 tetrahedra. In the second I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 tetrahedra. In the third I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 trigonal pyramids.

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Materials Data on SrCeI4 by Materials Project

SrCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.56 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.31–3.42 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Ce atoms. In the second I site, I is bonded to two equivalent Sr and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing ISr2Ce2 trigonal pyramids. In the third I site, I is bonded to two equivalent Sr and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing ISr2Ce2 trigonal pyramids. In the fourth I site, I is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Ce atoms.

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Materials Data on Ce3CCl5 by Materials Project

Ce3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.40 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Ce–C bond length is 2.32 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.22 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Ce–C bond length is 2.32 Å. There are a spread of Ce–Cl bond distances ranging from 2.81–3.35 Å. C4- is bonded to four Ce3+ atoms to form CCe4 tetrahedra that share corners with three equivalent ClCe4 tetrahedra, an edgeedge with one CCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded to four Ce3+ atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent CCe4 tetrahedra, an edgeedge with one CCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms.

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