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DOE OSTI2020

Materials Data on Ce8U2O21 by Materials Project

U2Ce8O21 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. There are three inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.63 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.34 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to two U6+, two Ce+3.75+, and one O2- atom to form OCe2U2O tetrahedra that share corners with fourteen OCe4 tetrahedra, edges with six OCe2U2O tetrahedra, and faces with three equivalent OCe2U2O tetrahedra. The O–O bond length is 2.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four U6+, two equivalent Ce+3.75+, and eight equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10US16 by Materials Project

UCe10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U is bonded to eight S atoms to form distorted US8 hexagonal bipyramids that share corners with eight CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight CeS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (2.96 Å) U–S bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six CeS8 hexagonal bipyramids, edges with four CeS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.82–3.12 Å. In the second Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight CeS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with eight CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.83–3.01 Å. In the third Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six CeS8 hexagonal bipyramids, edges with four CeS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.10 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Ce atoms to form SCe5 square pyramids that share corners with eight SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, edges with two equivalent SCe5 trigonal bipyramids, faces with two equivalent SCe5U octahedra, and a faceface with one SCe5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the second S site, S is bonded to one U and five Ce atoms to form distorted SCe5U octahedra that share corners with seven SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, edges with two equivalent SCe5 square pyramids, an edgeedge with one SCe5 trigonal bipyramid, faces with three SCe5U octahedra, and faces with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–49°. In the third S site, S is bonded to five Ce atoms to form SCe5 trigonal bipyramids that share corners with eight SCe5U octahedra, corners with four equivalent SCe5 square pyramids, a cornercorner with one SCe5 trigonal bipyramid, edges with three SCe5U octahedra, edges with two equivalent SCe5 square pyramids, edges with three equivalent SCe5 trigonal bipyramids, and faces with two equivalent SCe5U octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the fourth S site, S is bonded to one U and five Ce atoms to form distorted SCe5U octahedra that share corners with seven SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, an edgeedge with one SCe5 square pyramid, edges with two equivalent SCe5 trigonal bipyramids, faces with three SCe5U octahedra, and faces with two equivalent SCe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ge7 by Materials Project

Ce4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.07–3.71 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.08–3.31 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.27 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.69 Å) and one longer (3.00 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg5 by Materials Project

Mg5Ce crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. Both Mg–Ce bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe2Mg10 cuboctahedra, faces with five equivalent CeCe2Mg10 cuboctahedra, and faces with eight MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.34 Å. There are two shorter (3.43 Å) and one longer (3.45 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with three equivalent CeCe2Mg10 cuboctahedra, edges with eight MgCe3Mg9 cuboctahedra, faces with three equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.44 Å. Both Mg–Ce bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with four equivalent CeCe2Mg10 cuboctahedra, edges with five MgCe3Mg9 cuboctahedra, faces with four equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.31 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.35 Å. Ce is bonded to ten Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, faces with two equivalent CeCe2Mg10 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgCo9 by Materials Project

Ce2MgCo9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.33 Å) Mg–Ce bond lengths. There are a spread of Mg–Co bond distances ranging from 2.82–3.01 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Mg and eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.85–3.22 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.83–2.99 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.85 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to one Mg, four Ce, and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoCe4MgCo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.51 Å. In the fourth Co site, Co is bonded to two equivalent Mg, three Ce, and seven Co atoms to form a mixture of face, edge, and corner-sharing CoCe3Mg2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifth Co site, Co is bonded to three equivalent Mg, three equivalent Ce, and six Co atoms to form CoCe3Mg3Co6 cuboctahedra that share corners with twelve CoCe4MgCo7 cuboctahedra, edges with six equivalent CoCe3Mg3Co6 cuboctahedra, and faces with eighteen CoCe4MgCo7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3C2Br3 by Materials Project

Ce3C2Br3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.18 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent C3- and four Br1- atoms to form CeC2Br4 octahedra that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with five CeC4Br4 hexagonal bipyramids, and edges with two equivalent CeC3Br4 pentagonal bipyramids. Both Ce–C bond lengths are 2.30 Å. There are two shorter (3.02 Å) and two longer (3.14 Å) Ce–Br bond lengths. In the third Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC2Br4 octahedra, a cornercorner with one CeC3Br4 pentagonal bipyramid, edges with two CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with two equivalent CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ce–C bond distances ranging from 2.55–2.72 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.23 Å. In the fourth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share a cornercorner with one CeC4Br4 hexagonal bipyramid, edges with four CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.00–3.23 Å. In the fifth Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC3Br4 pentagonal bipyramid, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with three CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.53–2.73 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.30 Å. In the sixth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share corners with two CeC4Br4 hexagonal bipyramids, edges with four CeC4Br4 hexagonal bipyramids, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.15 Å. In the seventh Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC3Br4 pentagonal bipyramids, edges with two equivalent CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with four CeC3Br4 pentagonal bipyramids, and faces with two equivalent CeC4Br4 hexagonal bipyramids. There are two shorter (2.61 Å) and two longer (2.82 Å) Ce–C bond lengths. There are two shorter (3.01 Å) and two longer (3.34 Å) Ce–Br bond lengths. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn6Ru by Materials Project

Ce3RuSn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to one Ru and ten Sn atoms. The Ce–Ru bond length is 3.30 Å. There are a spread of Ce–Sn bond distances ranging from 3.21–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ru and ten Sn atoms. Both Ce–Ru bond lengths are 3.54 Å. There are a spread of Ce–Sn bond distances ranging from 3.19–3.75 Å. Ru is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.64 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (2.99 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six Ce, one Ru, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce, one Ru, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Ce and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeFe(Ni2Ge)4 by Materials Project

CeNi8FeGe4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Fe, fourteen Ni, and eight Ge atoms. Both Ce–Fe bond lengths are 3.31 Å. There are a spread of Ce–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Ce–Ge bond distances ranging from 3.31–3.36 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, five Ni, and four Ge atoms. The Fe–Fe bond length is 2.74 Å. There are one shorter (2.54 Å) and four longer (2.58 Å) Fe–Ni bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, six Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.54–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ce, one Fe, five Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2FeNi5Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.62 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to two equivalent Fe, six Ni, and four Ge atoms to form a mixture of face and corner-sharing NiFe2Ni6Ge4 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiCe2FeNi5Ge4 cuboctahedra and faces with eight NiCe2Ni6Ge4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, six Ni, and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.39–2.52 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.54 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, four Ni, and four Ge atoms. The Ni–Ni bond length is 2.80 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to two equivalent Ce, two equivalent Fe, and seven Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(CuNi)5 by Materials Project

Ce2(NiCu)5 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 in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Ce–Ni bond lengths are 3.19 Å. There are a spread of Ce–Cu bond distances ranging from 2.88–3.19 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Ce–Ni bond lengths. There are two shorter (2.87 Å) and four longer (2.90 Å) Ce–Cu bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms to form NiCe4Cu4Ni4 cuboctahedra that share corners with four equivalent CuCe4Cu4Ni4 cuboctahedra, corners with twelve NiCe4Cu5Ni3 cuboctahedra, edges with ten NiCe4Cu5Ni3 cuboctahedra, and faces with ten NiCe4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. All Ni–Cu bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four Ce, three Ni, and five Cu atoms to form NiCe4Cu5Ni3 cuboctahedra that share corners with two equivalent CuCe4Cu4Ni4 cuboctahedra, corners with fourteen NiCe4Cu4Ni4 cuboctahedra, edges with two equivalent CuCe4Cu4Ni4 cuboctahedra, edges with eight NiCe4Cu4Ni4 cuboctahedra, faces with two equivalent CuCe4Cu4Ni4 cuboctahedra, and faces with eight NiCe4Cu4Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.53 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.44–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and six Ni atoms. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.45 Å. In the third Cu site, Cu is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms to form CuCe4Cu4Ni4 cuboctahedra that share corners with four equivalent CuCe4Cu4Ni4 cuboctahedra, corners with twelve NiCe4Cu5Ni3 cuboctahedra, edges with two equivalent CuCe4Cu4Ni4 cuboctahedra, edges with eight equivalent NiCe4Cu5Ni3 cuboctahedra, faces with two equivalent CuCe4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiCe4Cu5Ni3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga7Pd by Materials Project

Ce2PdGa7 crystallizes in the tetragonal P4mm 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 four equivalent Pd and twelve Ga atoms. All Ce–Pd bond lengths are 3.37 Å. There are a spread of Ce–Ga bond distances ranging from 3.28–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.28–3.48 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.51 Å) Pd–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce and four Ga atoms. There are two shorter (2.59 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. The Ga–Ga bond length is 2.44 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(MnNi)5 by Materials Project

Ce2(MnNi)5 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 in a 6-coordinate geometry to six Mn and twelve Ni atoms. There are four shorter (2.95 Å) and two longer (2.99 Å) Ce–Mn bond lengths. All Ce–Ni bond lengths are 3.25 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Ni atoms. There are six shorter (2.92 Å) and four longer (3.25 Å) Ce–Mn bond lengths. All Ce–Ni bond lengths are 3.21 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, two equivalent Mn, and four equivalent Ni atoms. Both Mn–Mn bond lengths are 2.44 Å. All Mn–Ni bond lengths are 2.50 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Ce and six Ni atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Mn–Ni bond lengths. In the third Mn site, Mn is bonded to four equivalent Ce, four equivalent Mn, and four equivalent Ni atoms to form distorted MnCe4Mn4Ni4 cuboctahedra that share corners with four equivalent MnCe4Mn4Ni4 cuboctahedra, corners with twelve NiCe4Mn5Ni3 cuboctahedra, edges with two equivalent MnCe4Mn4Ni4 cuboctahedra, edges with eight equivalent NiCe4Mn5Ni3 cuboctahedra, faces with two equivalent MnCe4Mn4Ni4 cuboctahedra, and faces with eight equivalent NiCe4Mn5Ni3 cuboctahedra. All Mn–Ni bond lengths are 2.52 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Mn, and four equivalent Ni atoms to form distorted NiCe4Mn4Ni4 cuboctahedra that share corners with four equivalent MnCe4Mn4Ni4 cuboctahedra, corners with twelve NiCe4Mn5Ni3 cuboctahedra, edges with ten NiCe4Mn5Ni3 cuboctahedra, and faces with ten NiCe4Mn4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to four Ce, five Mn, and three Ni atoms to form distorted NiCe4Mn5Ni3 cuboctahedra that share corners with two equivalent MnCe4Mn4Ni4 cuboctahedra, corners with fourteen NiCe4Mn4Ni4 cuboctahedra, edges with two equivalent MnCe4Mn4Ni4 cuboctahedra, edges with eight NiCe4Mn4Ni4 cuboctahedra, faces with two equivalent MnCe4Mn4Ni4 cuboctahedra, and faces with eight NiCe4Mn4Ni4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.58 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5BiSb4 by Materials Project

Ce5BiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Bi and three equivalent Sb atoms to form a mixture of edge and corner-sharing CeBi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ce–Bi bond lengths are 3.27 Å. All Ce–Sb bond lengths are 3.16 Å. In the second Ce site, Ce is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.20 Å. In the third Ce site, Ce is bonded to six Sb atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.19 Å) and three longer (3.20 Å) Ce–Sb bond lengths. Bi is bonded to six equivalent Ce atoms to form BiCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with six equivalent BiCe6 octahedra, and edges with six equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with three equivalent BiCe6 octahedra, corners with three equivalent SbCe6 octahedra, edges with three equivalent BiCe6 octahedra, and edges with nine SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Sb site, Sb is bonded to six Ce atoms to form a mixture of edge and corner-sharing SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co7 by Materials Project

Ce2Co7 crystallizes in the orthorhombic Cmcm 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 2.83–3.18 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.82–3.25 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.51 Å. In the third Co site, Co is bonded to six equivalent Ce and six Co atoms to form CoCe6Co6 cuboctahedra that share corners with twelve CoCe5Co7 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, and faces with eighteen CoCe5Co7 cuboctahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoCe5Co7 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the fifth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoCe5Co7 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. In the sixth Co site, Co is bonded to five Ce and seven Co atoms to form distorted CoCe5Co7 cuboctahedra that share corners with seventeen CoCe6Co6 cuboctahedra, edges with eight CoCe5Co7 cuboctahedra, and faces with fourteen CoCe6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.47 Å. In the seventh Co site, Co is bonded to five Ce and seven Co atoms to form distorted CoCe5Co7 cuboctahedra that share corners with seventeen CoCe6Co6 cuboctahedra, edges with eight CoCe5Co7 cuboctahedra, and faces with fourteen CoCe6Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4S3O4 by Materials Project

Ce4S3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.07 Å. There are one shorter (2.28 Å) and two longer (2.38 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.84 Å) and two longer (2.99 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.50+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Ce+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.50+ atoms. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Sn4 by Materials Project

Ce5Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.17–3.36 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.69 Å. In the third Ce site, Ce is bonded to six Sn atoms to form distorted corner-sharing CeSn6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ce–Sn bond distances ranging from 3.21–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSn2Rh by Materials Project

CeRhSn2 crystallizes in the orthorhombic Cmcm 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 six equivalent Rh and nine Sn atoms. There are four shorter (3.44 Å) and two longer (3.57 Å) Ce–Rh bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.22–3.54 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All Ce–Rh bond lengths are 3.42 Å. There are a spread of Ce–Sn bond distances ranging from 3.53–3.68 Å. Rh is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Ce and three equivalent Rh atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Ce, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sn5 by Materials Project

Ce2Sn5 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 to twelve Sn atoms to form a mixture of corner and face-sharing CeSn12 cuboctahedra. There are a spread of Ce–Sn bond distances ranging from 3.29–3.36 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.24–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Co2Sn5 by Materials Project

Ce4Co2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Co and eight Sn atoms. Both Ce–Co bond lengths are 3.12 Å. There are a spread of Ce–Sn bond distances ranging from 3.16–3.73 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to two equivalent Co and seven Sn atoms. Both Ce–Co bond lengths are 3.09 Å. There are a spread of Ce–Sn bond distances ranging from 3.20–3.50 Å. Co is bonded in a 9-coordinate geometry to four Ce and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.70 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce, one Co, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Ce, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to five Ce, three equivalent Co, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗