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DOE OSTI2020

Materials Data on Ce(TeO3)2 by Materials Project

CeTe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Te4+ atom.

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Materials Data on Ce(SiOs)2 by Materials Project

CeOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.22 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.41 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.52 Å.

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Materials Data on Ce(SiAu)2 by Materials Project

CeAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.28 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.58 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.32 Å.

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Materials Data on Ce(CuSi)2 by Materials Project

CeCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.12 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

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Materials Data on Ce(BO2)3 by Materials Project

CeB3O6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.58 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.

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Materials Data on Ce(BO2)3 by Materials Project

CeB3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms.

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Materials Data on Ce(SiAg)2 by Materials Project

CeAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.21 Å. Ag2+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Ag2+, and one Si4- atom. The Si–Si bond length is 2.32 Å.

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Materials Data on Ce(SiAu2)2 by Materials Project

CeAu4Si2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of four CeAu4Si2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to eight Au1- atoms to form distorted edge-sharing CeAu8 hexagonal bipyramids. There are a spread of Ce–Au bond distances ranging from 3.21–3.27 Å. There are four 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 2.48 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 2.51 Å. In the third 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 2.49 Å. In the fourth 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. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom.

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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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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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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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