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Materials Data on Ce4Si4N7ClO3 by Materials Project

Ce4Si4N7O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted CeN3ClO3 hexagonal pyramids that share corners with two equivalent CeN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one CeN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are one shorter (2.59 Å) and two longer (2.60 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.57 Å. The Ce–Cl bond length is 2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.48–2.63 Å. There are one shorter (2.59 Å) and one longer (2.62 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.25 Å. In the third Ce3+ site, Ce3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted CeN4ClO2 pentagonal bipyramids that share corners with two equivalent CeN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and edges with three SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.45–2.70 Å. There are one shorter (2.32 Å) and one longer (2.53 Å) Ce–O bond lengths. The Ce–Cl bond length is 2.99 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.24–2.64 Å. There are one shorter (2.55 Å) and one longer (2.59 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.05 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN4 tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There is one shorter (1.70 Å) and two longer (1.71 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There is three shorter (1.73 Å) and one longer (1.76 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.69 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, corners with three SiN3O tetrahedra, and an edgeedge with one CeN3ClO3 hexagonal pyramid. There is two shorter (1.71 Å) and one longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.69 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce4Si4N7ClO3 by Materials Project

Ce4Si4N7O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.49–2.59 Å. There are one shorter (2.31 Å) and one longer (2.49 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.51–2.73 Å. There are one shorter (2.65 Å) and one longer (2.99 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.00 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.46–3.10 Å. There are a spread of Ce–O bond distances ranging from 2.32–2.64 Å. The Ce–Cl bond length is 2.91 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.19–2.99 Å. There are one shorter (2.57 Å) and one longer (2.64 Å) Ce–O bond lengths. The Ce–Cl bond length is 2.96 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.76 Å. The Si–O bond length is 1.70 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.68 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.67 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 tetrahedra that share corners with two equivalent ClCe4 tetrahedra. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. Cl1- is bonded to four Ce3+ atoms to form distorted ClCe4 tetrahedra that share corners with two equivalent NCe2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3Zn22 by Materials Project

Ce3Zn22 crystallizes in the tetragonal I4_1/amd 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 eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.10–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with fifteen ZnCe2Zn10 cuboctahedra, edges with four ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.91 Å. In the second Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCe3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with nineteen ZnCe2Zn10 cuboctahedra, edges with two equivalent ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with eighteen ZnCe2Zn10 cuboctahedra, edges with eight ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and nine Zn atoms. Both Zn–Zn bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La3Ce4O12 by Materials Project

Ce4La3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share a cornercorner with one LaO6 octahedra and edges with two equivalent CeO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ce–O bond distances ranging from 2.26–2.45 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent CeO7 hexagonal pyramids and edges with two equivalent LaO6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce+3.75+ and one La3+ atom to form a mixture of distorted edge and corner-sharing OLaCe3 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with twelve OLaCe3 tetrahedra and edges with four OLa3Ce tetrahedra. In the third O2- site, O2- is bonded to three Ce+3.75+ and one La3+ atom to form OLaCe3 tetrahedra that share corners with twelve OLaCe3 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ce+3.75+ and three La3+ atoms to form a mixture of edge and corner-sharing OLa3Ce tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fifteen OLaCe3 tetrahedra and edges with six OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4YO9 by Materials Project

Ce4YO9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.65 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Y trigonal pyramid, edges with four equivalent OCe4 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form distorted OCe3Y trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, and edges with four OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five equivalent OCe3Y trigonal pyramids, and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with nine OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, edges with four OCe2Y2 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.75+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with six OCe2Y2 tetrahedra, corners with eight equivalent OCe3Y trigonal pyramids, and edges with four equivalent OCe3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(SiRh)2 by Materials Project

Ce3(RhSi)2 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 Si atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Ce–Rh bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.29 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Rh and five Si atoms. There are two shorter (2.91 Å) and two longer (3.11 Å) Ce–Rh bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.37 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Rh–Si bond distances ranging from 2.49–2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to eight Ce and four equivalent Rh atoms to form a mixture of distorted edge, corner, and face-sharing SiCe8Rh4 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Zn by Materials Project

Ce3Zn is Uranium Silicide-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 Zn atoms to form distorted CeCe8Zn4 cuboctahedra that share corners with twelve equivalent CeCe8Zn4 cuboctahedra, edges with eight equivalent ZnCe12 cuboctahedra, edges with sixteen CeCe8Zn4 cuboctahedra, faces with four equivalent ZnCe12 cuboctahedra, and faces with fourteen CeCe8Zn4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.27 Å) Ce–Ce bond lengths. All Ce–Zn bond lengths are 3.27 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent Zn atoms to form distorted CeCe8Zn4 cuboctahedra that share corners with four equivalent CeCe8Zn4 cuboctahedra, corners with eight equivalent ZnCe12 cuboctahedra, edges with twenty-four CeCe8Zn4 cuboctahedra, faces with six equivalent ZnCe12 cuboctahedra, and faces with twelve CeCe8Zn4 cuboctahedra. All Ce–Zn bond lengths are 3.23 Å. Zn is bonded to twelve Ce atoms to form ZnCe12 cuboctahedra that share corners with four equivalent ZnCe12 cuboctahedra, corners with eight equivalent CeCe8Zn4 cuboctahedra, edges with eight equivalent ZnCe12 cuboctahedra, edges with sixteen equivalent CeCe8Zn4 cuboctahedra, faces with four equivalent ZnCe12 cuboctahedra, and faces with fourteen CeCe8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si2Sn3 by Materials Project

Ce3Sn3Si2 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 Sn and six equivalent Si atoms to form face-sharing CeSi6Sn6 cuboctahedra. All Ce–Sn bond lengths are 3.39 Å. All Ce–Si bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Si atoms. There are three shorter (3.18 Å) and three longer (3.27 Å) Ce–Sn bond lengths. All Ce–Si bond lengths are 3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Si atoms. All Sn–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa6Ni by Materials Project

CeNiGa6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.24–3.43 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are eight 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 (2.39 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second 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 (2.65 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the third 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 2.65 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. Both Ga–Ce bond lengths are 3.41 Å. There are two shorter (2.61 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. Both Ga–Ce bond lengths are 3.41 Å. Both Ga–Ga bond lengths are 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. All Ga–Ga bond lengths are 2.59 Å. In the seventh 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 (2.62 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the eighth 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 2.62 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CeN3O13 by Materials Project

CeN3O13 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CeN3O13 ribbons oriented in the (0, 0, 1) direction. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.75 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.27 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
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Materials Data on CeNi4B by Materials Project

CeNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are four shorter (2.89 Å) and eight longer (2.90 Å) Ce–Ni bond lengths. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are six shorter (2.51 Å) and three longer (2.88 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Co8Si by Materials Project

Ce3Co8Si 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 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.87–3.05 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Si atoms. There are three shorter (2.88 Å) and twelve longer (3.13 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe3Co6 cuboctahedra, corners with nineteen CoCe3Co6 cuboctahedra, edges with two equivalent SiCe3Co6 cuboctahedra, edges with ten CoCe3Co6 cuboctahedra, a faceface with one SiCe3Co6 cuboctahedra, and faces with fifteen CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.51 Å. The Co–Si bond length is 2.38 Å. In the second Co site, Co is bonded to three equivalent Ce and six equivalent Co atoms to form distorted CoCe3Co6 cuboctahedra that share corners with three equivalent SiCe3Co6 cuboctahedra, corners with twenty-four CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe3Co6 cuboctahedra, and faces with six equivalent CoCe5Co6Si cuboctahedra. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with eighteen CoCe3Co6 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, faces with two equivalent SiCe3Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra. Si is bonded to three equivalent Ce and six equivalent Co atoms to form distorted SiCe3Co6 cuboctahedra that share corners with six equivalent SiCe3Co6 cuboctahedra, corners with fifteen CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, and faces with eleven CoCe3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Cd by Materials Project

Ce3Cd is Uranium Silicide-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 Cd atoms to form distorted CeCe8Cd4 cuboctahedra that share corners with twelve equivalent CeCe8Cd4 cuboctahedra, edges with eight equivalent CdCe12 cuboctahedra, edges with sixteen CeCe8Cd4 cuboctahedra, faces with four equivalent CdCe12 cuboctahedra, and faces with fourteen CeCe8Cd4 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.41 Å) Ce–Ce bond lengths. All Ce–Cd bond lengths are 3.41 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent Cd atoms to form distorted CeCe8Cd4 cuboctahedra that share corners with four equivalent CeCe8Cd4 cuboctahedra, corners with eight equivalent CdCe12 cuboctahedra, edges with twenty-four CeCe8Cd4 cuboctahedra, faces with six equivalent CdCe12 cuboctahedra, and faces with twelve CeCe8Cd4 cuboctahedra. All Ce–Cd bond lengths are 3.36 Å. Cd is bonded to twelve Ce atoms to form CdCe12 cuboctahedra that share corners with four equivalent CdCe12 cuboctahedra, corners with eight equivalent CeCe8Cd4 cuboctahedra, edges with eight equivalent CdCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cd4 cuboctahedra, faces with four equivalent CdCe12 cuboctahedra, and faces with fourteen CeCe8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg2InAu3 by Materials Project

Mg2Ce3Au3In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au and one In atom. There are a spread of Mg–Au bond distances ranging from 2.81–2.98 Å. The Mg–In bond length is 3.30 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Au and two equivalent In atoms. All Ce–Au bond lengths are 3.16 Å. Both Ce–In bond lengths are 3.37 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Au and two equivalent In atoms. There are a spread of Ce–Au bond distances ranging from 3.12–3.23 Å. Both Ce–In bond lengths are 3.49 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one In atom. The Au–In bond length is 3.01 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Mg, three Ce, and two equivalent In atoms. Both Au–In bond lengths are 2.93 Å. In is bonded to two equivalent Mg, six Ce, and four Au atoms to form distorted face-sharing InCe6Mg2Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ni7 by Materials Project

Ce2Ni7 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 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.79–3.17 Å. In the second 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 2.84–3.29 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ce and six equivalent Ni atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Ni7 cuboctahedra, edges with six equivalent NiCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.83 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form NiCe4Ni8 cuboctahedra that share corners with sixteen NiCe5Ni7 cuboctahedra, edges with ten NiCe5Ni7 cuboctahedra, and faces with ten NiCe4Ni8 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to five Ce and seven Ni atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with seventeen NiCe6Ni6 cuboctahedra, edges with eight NiCe5Ni7 cuboctahedra, and faces with fourteen NiCe6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Cu by Materials Project

Ce3Cu is Uranium Silicide-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 Cu atoms to form distorted CeCe8Cu4 cuboctahedra that share corners with twelve equivalent CeCe8Cu4 cuboctahedra, edges with eight equivalent CeCe8Cu4 cuboctahedra, edges with eight equivalent CuCe12 cuboctahedra, faces with four equivalent CuCe12 cuboctahedra, and faces with ten equivalent CeCe8Cu4 cuboctahedra. There are four shorter (3.15 Å) and four longer (3.24 Å) Ce–Ce bond lengths. All Ce–Cu bond lengths are 3.24 Å. In the second Ce site, Ce is bonded in a distorted square co-planar geometry to eight equivalent Ce and four equivalent Cu atoms. All Ce–Cu bond lengths are 3.15 Å. Cu is bonded to twelve Ce atoms to form CuCe12 cuboctahedra that share corners with four equivalent CuCe12 cuboctahedra, edges with eight equivalent CuCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cu4 cuboctahedra, faces with four equivalent CuCe12 cuboctahedra, and faces with eight equivalent CeCe8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Cr by Materials Project

Ce3Cr is Uranium Silicide-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 Cr atoms to form distorted CeCe8Cr4 cuboctahedra that share corners with twelve equivalent CeCe8Cr4 cuboctahedra, edges with eight equivalent CeCe8Cr4 cuboctahedra, edges with eight equivalent CrCe12 cuboctahedra, faces with four equivalent CrCe12 cuboctahedra, and faces with ten equivalent CeCe8Cr4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.26 Å) Ce–Ce bond lengths. All Ce–Cr bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a square co-planar geometry to eight equivalent Ce and four equivalent Cr atoms. All Ce–Cr bond lengths are 2.96 Å. Cr is bonded to twelve Ce atoms to form CrCe12 cuboctahedra that share corners with four equivalent CrCe12 cuboctahedra, edges with eight equivalent CrCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cr4 cuboctahedra, faces with four equivalent CrCe12 cuboctahedra, and faces with eight equivalent CeCe8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Hg by Materials Project

Ce3Hg is Uranium Silicide-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 Hg atoms to form distorted CeCe8Hg4 cuboctahedra that share corners with twelve equivalent CeCe8Hg4 cuboctahedra, edges with eight equivalent CeCe8Hg4 cuboctahedra, edges with eight equivalent HgCe12 cuboctahedra, faces with four equivalent HgCe12 cuboctahedra, and faces with ten equivalent CeCe8Hg4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.38 Å) Ce–Ce bond lengths. All Ce–Hg bond lengths are 3.38 Å. In the second Ce site, Ce is bonded in a distorted square co-planar geometry to eight equivalent Ce and four equivalent Hg atoms. All Ce–Hg bond lengths are 3.31 Å. Hg is bonded to twelve Ce atoms to form HgCe12 cuboctahedra that share corners with four equivalent HgCe12 cuboctahedra, edges with eight equivalent HgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Hg4 cuboctahedra, faces with four equivalent HgCe12 cuboctahedra, and faces with eight equivalent CeCe8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗