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DOE OSTI2020

Materials Data on CeCd2 by Materials Project

CeCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded to two equivalent Ce and six equivalent Cd atoms to form CeCe2Cd6 hexagonal bipyramids that share corners with two equivalent CeCe2Cd6 hexagonal bipyramids, corners with six equivalent CdCe3Cd5 hexagonal bipyramids, edges with six equivalent CeCe2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdCe3Cd5 hexagonal bipyramids. Both Ce–Ce bond lengths are 3.09 Å. All Ce–Cd bond lengths are 3.24 Å. Cd is bonded to three equivalent Ce and five equivalent Cd atoms to form distorted CdCe3Cd5 hexagonal bipyramids that share corners with three equivalent CeCe2Cd6 hexagonal bipyramids, corners with five equivalent CdCe3Cd5 hexagonal bipyramids, edges with nine equivalent CeCe2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdCe3Cd5 hexagonal bipyramids. There are two shorter (3.09 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Sn25Pt12 by Materials Project

Ce4Pt12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to six equivalent Pt and twelve Sn atoms to form distorted CeSn12Pt6 cuboctahedra that share faces with two equivalent SnSn12 cuboctahedra and faces with six equivalent CeSn12Pt6 cuboctahedra. All Ce–Pt bond lengths are 3.37 Å. There are six shorter (3.47 Å) and six longer (3.80 Å) Ce–Sn bond lengths. Pt is bonded in a 8-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.63–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.44 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent Pt atoms. In the third Sn site, Sn is bonded to twelve equivalent Sn atoms to form SnSn12 cuboctahedra that share faces with eight equivalent CeSn12Pt6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeInPt by Materials Project

CePtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.15 Å) Ce–Pt bond lengths. There are two shorter (3.27 Å) and four longer (3.42 Å) Ce–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Pt–In bond lengths are 2.80 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Pt–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Te3N2 by Materials Project

Ce4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) Ce–N bond lengths. There are a spread of Ce–Te bond distances ranging from 3.32–3.50 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Ce–N bond lengths are 2.32 Å. There are a spread of Ce–Te bond distances ranging from 3.14–3.44 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Ce–N bond lengths are 2.34 Å. There are two shorter (3.24 Å) and two longer (3.27 Å) Ce–Te bond lengths. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with four equivalent TeCe6 octahedra, an edgeedge with one TeCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ce3+ atoms to form distorted TeCe6 octahedra that share corners with eight equivalent NCe4 tetrahedra, edges with two equivalent NCe4 tetrahedra, and faces with two equivalent TeCe6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17 by Materials Project

Ce2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.99–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with fourteen FeCe2Fe10 cuboctahedra, edges with six equivalent FeCe3Fe9 cuboctahedra, and faces with ten FeCe2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the fourth Fe site, Fe is bonded to three equivalent Ce and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCe3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeC2O6F by Materials Project

CaCe(CO3)2F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.84 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ce–O bond distances ranging from 2.50–2.66 Å. There are a spread of Ce–F bond distances ranging from 2.42–2.47 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ce–O bond distances ranging from 2.51–2.65 Å. There are a spread of Ce–F bond distances ranging from 2.42–2.47 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ce–O bond distances ranging from 2.52–2.61 Å. There are two shorter (2.42 Å) and one longer (2.49 Å) Ce–F bond lengths. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Ce3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Ce3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3NF6 by Materials Project

Ce3NF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight F1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Ce–N bond lengths. There are a spread of Ce–F bond distances ranging from 2.48–2.70 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Ce3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Ce3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the sixth F1- site, F1- is bonded to four Ce3+ atoms to form distorted corner-sharing FCe4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ce6Si4S17 by Materials Project

Ce6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.27 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–3.43 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.17 Å. In the fourth Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.86–3.05 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.31 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.25 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid and an edgeedge with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share a cornercorner with one SCe4 tetrahedra and corners with two SCe3Si trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing SCe4 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share corners with two SCe3Si trigonal pyramids and an edgeedge with one SCe4 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ce3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share corners with two SCe3Si trigonal pyramids and an edgeedge with one SCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePrO2 by Materials Project

PrCeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.52 Å) and two longer (2.54 Å) Pr–O bond lengths. Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.50 Å) and four longer (2.52 Å) Ce–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.50 Å) and two longer (2.52 Å) O–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Y2O15 by Materials Project

Ce6Y2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.29–2.34 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.52 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.51 Å. In the fifth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.25–2.37 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.51 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fourth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OCe2Y2 tetrahedra. In the ninth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the twelfth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Ga10Ni by Materials Project

Ce2NiGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.23–3.56 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.52 Å. There are four 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 (2.41 Å) and four longer (2.59 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form a mixture of distorted corner and face-sharing GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.07 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and three Ga atoms. There are one shorter (2.58 Å) and two longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCd2 by Materials Project

CeCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce and twelve equivalent Cd atoms. Both Ce–Ce bond lengths are 3.30 Å. All Ce–Cd bond lengths are 3.41 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Ce and five equivalent Cd atoms. There are three shorter (2.98 Å) and two longer (3.30 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pa by Materials Project

PaCe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Ce atoms to form PaCe12 cuboctahedra that share corners with six equivalent PaCe12 cuboctahedra, corners with twelve equivalent CeCe8Pa4 cuboctahedra, edges with eighteen equivalent CeCe8Pa4 cuboctahedra, faces with eight equivalent PaCe12 cuboctahedra, and faces with twelve equivalent CeCe8Pa4 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.38 Å) Pa–Ce bond lengths. Ce is bonded to four equivalent Pa and eight equivalent Ce atoms to form distorted CeCe8Pa4 cuboctahedra that share corners with four equivalent PaCe12 cuboctahedra, corners with fourteen equivalent CeCe8Pa4 cuboctahedra, edges with six equivalent PaCe12 cuboctahedra, edges with twelve equivalent CeCe8Pa4 cuboctahedra, faces with four equivalent PaCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Pa4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.19–3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCe by Materials Project

BaCe1 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ce atoms to form BaBa6Ce6 cuboctahedra that share corners with eighteen equivalent BaBa6Ce6 cuboctahedra, edges with six equivalent BaBa6Ce6 cuboctahedra, edges with twelve equivalent CeBa6Ce6 cuboctahedra, faces with eight equivalent BaBa6Ce6 cuboctahedra, and faces with twelve equivalent CeBa6Ce6 cuboctahedra. There are two shorter (3.91 Å) and four longer (3.93 Å) Ba–Ba bond lengths. All Ba–Ce bond lengths are 4.01 Å. Ce is bonded to six equivalent Ba and six equivalent Ce atoms to form CeBa6Ce6 cuboctahedra that share corners with eighteen equivalent CeBa6Ce6 cuboctahedra, edges with six equivalent CeBa6Ce6 cuboctahedra, edges with twelve equivalent BaBa6Ce6 cuboctahedra, faces with eight equivalent CeBa6Ce6 cuboctahedra, and faces with twelve equivalent BaBa6Ce6 cuboctahedra. There are two shorter (3.91 Å) and four longer (3.93 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Cu by Materials Project

Ce3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Cu atoms to form distorted CeCe8Cu4 cuboctahedra that share corners with twelve equivalent CeCe8Cu4 cuboctahedra, edges with eight equivalent CuCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cu4 cuboctahedra, faces with four equivalent CuCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Cu4 cuboctahedra. All Ce–Ce bond lengths are 3.24 Å. All Ce–Cu bond lengths are 3.24 Å. Cu is bonded to twelve equivalent Ce atoms to form CuCe12 cuboctahedra that share corners with twelve equivalent CuCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Cu4 cuboctahedra, faces with six equivalent CuCe12 cuboctahedra, and faces with twelve equivalent CeCe8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNiSn2 by Materials Project

CeNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.36–3.59 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.45–2.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.82 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeFeSi2 by Materials Project

CeFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. All Ce–Fe bond lengths are 3.04 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.23 Å. Fe is bonded in a 9-coordinate geometry to four equivalent Ce and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.27–2.37 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six equivalent Ce, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeFeSi2 by Materials Project

CeFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Ce–Fe bond lengths. There are a spread of Ce–Si bond distances ranging from 3.11–3.16 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (2.34 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Fe, and one Si atom.

36 MATERIALS SCIENCE↗