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DOE OSTI2020

Materials Data on Ce(SiAu2)2 by Materials Project

CeAu4Si2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CeAu4Si2 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded to eight Au1- atoms to form distorted edge-sharing CeAu8 hexagonal bipyramids. There are four shorter (3.26 Å) and four longer (3.27 Å) Ce–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. In the second Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom. The Si–Si bond length is 2.35 Å.

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Materials Data on Ce(NiP)2 by Materials Project

CeNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.03 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.38 Å.

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Materials Data on Ce(SiPt)2 by Materials Project

CePt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All Ce–Pt bond lengths are 3.27 Å. Pt2- is bonded to four equivalent Ce4+ and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PtCe4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.37 Å.

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Materials Data on Ce(CoP)2 by Materials Project

CeCo2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.01 Å. Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Co+1.50+, and one P3- atom. The P–P bond length is 2.45 Å.

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DOE OSTI2020

Materials Data on Ce(NiAs)2 by Materials Project

CeNi2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.10 Å) and four longer (3.12 Å) Ce–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.31 Å) and four longer (2.33 Å) Ni–As bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ni+1.50+ atoms.

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DOE OSTI2020

Materials Data on Ce(CuSb)2 by Materials Project

CeCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.48 Å) and four longer (3.51 Å) Ce–Sb bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.67 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.50 Å) and four longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.50+ atoms.

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Materials Data on Ce(As3Ru)4 by Materials Project

CeRu4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent As+1.67- atoms to form CeAs12 cuboctahedra that share faces with eight equivalent RuAs6 octahedra. All Ce–As bond lengths are 3.25 Å. Ru+4.25+ is bonded to six equivalent As+1.67- atoms to form RuAs6 octahedra that share corners with six equivalent RuAs6 octahedra and faces with two equivalent CeAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. All Ru–As bond lengths are 2.46 Å. As+1.67- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent Ru+4.25+, and two equivalent As+1.67- atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) As–As bond lengths.

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Materials Data on Ce(FeAs3)4 by Materials Project

CeFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent As+1.25- atoms to form CeAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Ce–As bond lengths are 3.13 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent CeAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.35 Å. As+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) As–As bond lengths.

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Materials Data on Ce(P3Os)4 by Materials Project

Ce(OsP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two cerium molecules and one OsP3 framework. In the OsP3 framework, Os+1.75- is bonded to six equivalent P+0.33+ atoms to form corner-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Os–P bond lengths are 2.37 Å. P+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.

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Materials Data on Ce(CrSi)2 by Materials Project

CeCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

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Materials Data on Ce(BOs)2 by Materials Project

CeOs2B2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.01 Å. Os+1.50- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.17 Å) Os–B bond lengths. B is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms.

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Materials Data on Ce(BC)2 by Materials Project

CeB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Ce–C bond lengths are 2.77 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.61 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Ce4+, two equivalent B, and one C2- atom. The C–C bond length is 1.42 Å.

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Materials Data on Ce(Sb3Ru)4 by Materials Project

CeRu4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb1- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All Ce–Sb bond lengths are 3.50 Å. Ru+2.25+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–Sb bond lengths are 2.63 Å. Sb1- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Ru+2.25+, and two equivalent Sb1- atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

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DOE OSTI2020

Materials Data on Ce(NiSb)2 by Materials Project

CeNi2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.36 Å) and four longer (3.41 Å) Ce–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.49 Å) and four longer (2.53 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.50+ atoms.

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Materials Data on Ce(Co2B)6 by Materials Project

CeCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ce–B bond lengths are 3.07 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Co+1.25+ atoms.

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Materials Data on Ce(FeSb3)4 by Materials Project

CeFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb+1.25- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ce–Sb bond lengths are 3.40 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

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DOE OSTI2020

Materials Data on Ce(NiSb)2 by Materials Project

CeNi2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Sb3- atoms to form distorted edge-sharing CeSb8 hexagonal bipyramids. All Ce–Sb bond lengths are 3.31 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.57 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ni+1.50+ atoms.

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DOE OSTI2020

Materials Data on Ce(YSi)4 by Materials Project

CeY4Si4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce4+ is bonded to seven Si4- atoms to form distorted CeSi7 pentagonal bipyramids that share corners with four equivalent YSi6 octahedra, corners with six equivalent CeSi7 pentagonal bipyramids, corners with five YSi6 pentagonal pyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, and faces with three YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ce–Si bond distances ranging from 3.02–3.67 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Si4- atoms to form YSi6 octahedra that share corners with four equivalent YSi6 octahedra, corners with four equivalent CeSi7 pentagonal bipyramids, corners with six YSi6 pentagonal pyramids, faces with two equivalent CeSi7 pentagonal bipyramids, and faces with four YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.90–3.24 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with three equivalent YSi6 octahedra, corners with four equivalent CeSi7 pentagonal bipyramids, corners with four equivalent YSi6 pentagonal pyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, faces with two equivalent CeSi7 pentagonal bipyramids, and a faceface with one YSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Y–Si bond distances ranging from 2.83–3.01 Å. In the third Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with three equivalent YSi6 octahedra, a cornercorner with one CeSi7 pentagonal bipyramid, corners with four equivalent YSi6 pentagonal pyramids, edges with three equivalent CeSi7 pentagonal bipyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, a faceface with one CeSi7 pentagonal bipyramid, and a faceface with one YSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Y–Si bond distances ranging from 2.85–3.00 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Y–Si bond distances ranging from 3.02–3.14 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to one Ce4+, seven Y3+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce4+, six Y3+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ce4+, five Y3+, and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce4+, six Y3+, and one Si4- atom.

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