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DOE OSTI2020

Materials Data on Ce(MgSi)2 by Materials Project

CeMg2Si2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.75 Å. Ce4+ is bonded to eight equivalent Si4- atoms to form a mixture of edge and face-sharing CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.19 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Mg2+, four equivalent Ce4+, and one Si4- atom. The Si–Si bond length is 2.29 Å.

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Materials Data on Ce(BO2)3 by Materials Project

CeB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two B3+ atoms.

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Materials Data on Ce(NiAs)2 by Materials Project

CeNi2As2 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 As3- atoms. All Ce–As bond lengths are 3.19 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.64 Å.

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Materials Data on Ce(SiPt)2 by Materials Project

CePt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.26 Å) and four longer (3.28 Å) Ce–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.50 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Ce4+ and five Si atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.

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Materials Data on Ce(MnSi)2 by Materials Project

CeMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

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Materials Data on Ce(FeSi)2 by Materials Project

CeFe2Si2 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 Si4- atoms. All Ce–Si bond lengths are 3.12 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å.

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Materials Data on Ce(CoSi)2 by Materials Project

CeCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.56 Å.

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Materials Data on Ce(SiRu)2 by Materials Project

CeRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and four equivalent Ru+2.50+ atoms.

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Materials Data on Ce(SiPd)2 by Materials Project

CePd2Si2 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 PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.19 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.35 Å.

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Materials Data on Ce(SiNi)2 by Materials Project

CeNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.10 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.43 Å.

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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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