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DOE OSTI2020

Materials Data on Ce4UO10 by Materials Project

UCe4O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.48 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.50+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent U6+ and one Ce+3.50+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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Materials Data on Ce5Si4 by Materials Project

Ce5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–Si bond distances ranging from 3.08–3.15 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.79 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing CeSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ce–Si bond distances ranging from 2.92–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom.

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Materials Data on Ce2Br5 by Materials Project

Ce2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to seven Br atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.99–3.18 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight Br atoms. There are a spread of Ce–Br bond distances ranging from 3.02–3.61 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Ce atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Ce atoms. In the fourth Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms. In the fifth Br site, Br is bonded in a distorted L-shaped geometry to three Ce atoms.

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Materials Data on Ce3Sn3Ge2 by Materials Project

Ce3Sn3Ge2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Ge atoms. There are three shorter (3.20 Å) and three longer (3.32 Å) Ce–Sn bond lengths. All Ce–Ge bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to six equivalent Sn and six equivalent Ge atoms to form face-sharing CeSn6Ge6 cuboctahedra. All Ce–Sn bond lengths are 3.43 Å. All Ce–Ge bond lengths are 3.30 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Ge atoms. All Sn–Ge bond lengths are 2.69 Å. In the second Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. Ge is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.

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Materials Data on CeP3O14 by Materials Project

Ce(PO4)3O2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ce(PO4)3 framework. In the Ce(PO4)3 framework, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.41 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ce and one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ce and one O atom. The O–O bond length is 1.56 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom.

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Materials Data on CeB4ClO8 by Materials Project

CeB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.80 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Ce–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.

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Materials Data on Ce3Hf by Materials Project

Ce3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Hf atoms to form CeCe8Hf4 cuboctahedra that share corners with twelve equivalent CeCe8Hf4 cuboctahedra, edges with eight equivalent HfCe12 cuboctahedra, edges with sixteen CeCe8Hf4 cuboctahedra, faces with four equivalent HfCe12 cuboctahedra, and faces with fourteen CeCe8Hf4 cuboctahedra. All Ce–Ce bond lengths are 3.32 Å. All Ce–Hf bond lengths are 3.32 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent Hf atoms to form CeCe8Hf4 cuboctahedra that share corners with four equivalent CeCe8Hf4 cuboctahedra, corners with eight equivalent HfCe12 cuboctahedra, edges with twenty-four CeCe8Hf4 cuboctahedra, faces with six equivalent HfCe12 cuboctahedra, and faces with twelve CeCe8Hf4 cuboctahedra. All Ce–Hf bond lengths are 3.32 Å. Hf is bonded to twelve Ce atoms to form HfCe12 cuboctahedra that share corners with four equivalent HfCe12 cuboctahedra, corners with eight equivalent CeCe8Hf4 cuboctahedra, edges with eight equivalent HfCe12 cuboctahedra, edges with sixteen equivalent CeCe8Hf4 cuboctahedra, faces with four equivalent HfCe12 cuboctahedra, and faces with fourteen CeCe8Hf4 cuboctahedra.

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Materials Data on Ce2Zn2Sn2H3 by Materials Project

Ce2Zn2Sn2H3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ce2Zn2Sn2H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Ce–H bond lengths. In the second Ce site, Ce is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ce–Sn bond lengths are 3.25 Å. All Ce–H bond lengths are 2.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.56 Å. The Zn–H bond length is 1.87 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.57 Å. The Zn–H bond length is 1.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Zn atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Zn atoms. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids. In the second H site, H is bonded in a distorted trigonal planar geometry to three equivalent Ce atoms. In the third H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids.

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Materials Data on Ce3(GaRh)2 by Materials Project

Ce3Rh2Ga2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) Ce–Rh bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.03–3.35 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are a spread of Ce–Rh bond distances ranging from 2.79–3.22 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.32 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ce and two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Ce and four equivalent Rh atoms.

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Materials Data on LaCe3 by Materials Project

Ce3La is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with twelve equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen CeLa4Ce8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.41 Å) Ce–Ce bond lengths. All Ce–La bond lengths are 3.41 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with four equivalent CeLa4Ce8 cuboctahedra, corners with eight equivalent LaCe12 cuboctahedra, edges with twenty-four CeLa4Ce8 cuboctahedra, faces with six equivalent LaCe12 cuboctahedra, and faces with twelve CeLa4Ce8 cuboctahedra. All Ce–La bond lengths are 3.39 Å. La is bonded to twelve Ce atoms to form LaCe12 cuboctahedra that share corners with four equivalent LaCe12 cuboctahedra, corners with eight equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen equivalent CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen CeLa4Ce8 cuboctahedra.

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Materials Data on Ce2Si2Ni15 by Materials Project

Ce2Ni15Si2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.89–3.26 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Ni and two equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.94–3.16 Å. Both Ce–Si bond lengths are 2.92 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, eight Ni, and two equivalent Si atoms to form NiCe2Si2Ni8 cuboctahedra that share corners with fourteen NiCe2Si2Ni8 cuboctahedra, edges with six equivalent NiCe3SiNi8 cuboctahedra, and faces with ten NiCe2Si2Ni8 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.44 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Ce, eight Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.55 Å. Both Ni–Si bond lengths are 2.77 Å. In the third Ni site, Ni is bonded to three Ce, eight Ni, and one Si atom to form a mixture of edge, corner, and face-sharing NiCe3SiNi8 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. The Ni–Si bond length is 2.58 Å. Si is bonded in a 2-coordinate geometry to one Ce, twelve Ni, and one Si atom. The Si–Si bond length is 2.41 Å.

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Materials Data on Ce3S3O16 by Materials Project

Ce3S3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.26 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ce atoms.

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Materials Data on LaCeCu12 by Materials Project

CeLaCu12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.37 Å. La is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.38 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.10 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.09 Å. In the third Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with ten CuLaCe2Cu9 cuboctahedra, edges with four CuLa2CeCu9 cuboctahedra, and faces with ten CuLa2CeCu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the fourth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with ten CuLa2CeCu9 cuboctahedra, edges with four CuLaCe2Cu9 cuboctahedra, and faces with ten CuLaCe2Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to one Ce, two equivalent La, and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to two equivalent Ce, one La, and eight Cu atoms. There are two shorter (2.49 Å) and one longer (2.84 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Cu atoms. There are two shorter (2.45 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with eleven CuLa2CeCu9 cuboctahedra, edges with five CuLa2CeCu9 cuboctahedra, and faces with nine CuLaCe2Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with eleven CuLaCe2Cu9 cuboctahedra, edges with five CuLaCe2Cu9 cuboctahedra, and faces with nine CuLa2CeCu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.59 Å) Cu–Cu bond lengths.

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Materials Data on Ce3Ga10Ni by Materials Project

Ce3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ga atoms to form a mixture of edge and face-sharing CeGa12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.26 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.16–3.39 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are five 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 a spread of Ga–Ga bond distances ranging from 2.40–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. The Ga–Ga bond length is 2.47 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.

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Materials Data on CeZnGe by Materials Project

CeZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing CeZn6Ge6 cuboctahedra. All Ce–Zn bond lengths are 3.08 Å. All Ce–Ge bond lengths are 3.31 Å. In the second Ce site, Ce is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing CeZn6Ge6 cuboctahedra. All Ce–Zn bond lengths are 3.39 Å. All Ce–Ge bond lengths are 3.15 Å. Zn is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 3-coordinate geometry to six Ce and three equivalent Zn atoms.

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Materials Data on CeGe3Pd5 by Materials Project

CePd5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eleven Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.57 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, five Pd, and four Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.85 Å. There are a spread of Pd–Ge bond distances ranging from 2.50–2.58 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.66 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Ce, one Pd, and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.79 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Ce, two equivalent Pd, and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.66 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.45–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms.

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Materials Data on CeCo4B by Materials Project

CeCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Ce–Co bond lengths are 2.89 Å. All Ce–B bond lengths are 2.88 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Co atoms.

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Materials Data on Ce2Co17 by Materials Project

Ce2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Ce–Co bond distances ranging from 2.88–3.14 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.95–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three Ce and nine Co atoms to form distorted CoCe3Co9 cuboctahedra that share corners with twenty-three CoCe2Co10 cuboctahedra, edges with ten CoCe2Co10 cuboctahedra, and faces with twenty CoCe3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.61 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.67 Å. In the third Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with twenty-two CoCe2Co10 cuboctahedra, edges with ten CoCe2Co10 cuboctahedra, and faces with eighteen CoCe3Co9 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the fourth Co site, Co is bonded to two Ce and ten Co atoms to form distorted CoCe2Co10 cuboctahedra that share corners with twenty-four CoCe3Co9 cuboctahedra, edges with five CoCe2Co10 cuboctahedra, and faces with twenty-one CoCe3Co9 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.46 Å) Co–Co bond lengths.

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