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DOE OSTI2020

Materials Data on Ce2(MnCu3)3 by Materials Project

Ce2(MnCu3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mn and seven Cu atoms to form a mixture of distorted face and edge-sharing CeMn5Cu7 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.65–3.01 Å. There are a spread of Ce–Cu bond distances ranging from 2.77–3.07 Å. In the second Ce site, Ce is bonded to four Mn and eight Cu atoms to form distorted CeMn4Cu8 cuboctahedra that share edges with eight CeMn5Cu7 cuboctahedra and faces with two equivalent CeMn4Cu8 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.72–3.02 Å. There are a spread of Ce–Cu bond distances ranging from 2.87–3.05 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. Both Mn–Mn bond lengths are 2.65 Å. There are two shorter (2.53 Å) and four longer (2.68 Å) Mn–Cu bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to three Ce and eight Cu atoms. There are a spread of Mn–Cu bond distances ranging from 2.50–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.50 Å) and four longer (2.69 Å) Mn–Cu bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, one Mn, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.68 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, two Mn, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.66 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four Mn and six Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Mn and eight Cu atoms. Both Cu–Cu bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(TmS2)11 by Materials Project

Ce4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Tm–S bond distances ranging from 2.68–2.87 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the fifth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the sixth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Tm–S bond lengths are 2.72 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.03 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.45 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with two SCeTm3 trigonal pyramids, an edgeedge with one SCe2Tm3 square pyramid, edges with five SCe2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Tm and one Ce atom. In the fourth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with six SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four SCe2Tm3 square pyramids, edges with two SCe2Tm3 trigonal bipyramids, and an edgeedge with one SCeTm3 trigonal pyramid. In the fifth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four SCe3Tm2 trigonal bipyramids, edges with five SCe2Tm3 square pyramids, an edgeedge with one SCe3Tm2 trigonal bipyramid, and edges with two equivalent SCeTm3 trigonal pyramids. In the sixth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with four SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four SCe2Tm3 square pyramids, and edges with three SCe3Tm2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Tm and three Ce atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with six SCe2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SCe2Tm3 square pyramids, edges with six SCe2Tm3 trigonal bipyramids, and edges with three SCeTm3 trigonal pyramids. In the eighth S site, S is bonded to three Tm and one Ce atom to form distorted SCeTm3 trigonal pyramids that share corners with four SCe2Tm3 square pyramids, corners with two SCe2Tm3 trigonal bipyramids, corners with five SCeTm3 trigonal pyramids, edges with three SCe2Tm3 square pyramids, and edges with two equivalent SCe3Tm2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the tenth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five SCe2Tm3 trigonal bipyramids, corners with five SCeTm3 trigonal pyramids, edges with three SCe2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Tm and three Ce atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four SCe2Tm3 square pyramids, corners with two equivalent SCe2Tm3 trigonal bipyramids, a cornercorner with one SCeTm3 trigonal pyramid, edges with three SCe2Tm3 square pyramids, and edges with five SCe2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(ErS2)11 by Materials Project

Ce4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.63–2.78 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fourth Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Er–S bond distances ranging from 2.68–2.89 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.74 Å) Er–S bond lengths. In the sixth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.42 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, edges with three SCe2Er3 square pyramids, and edges with five SCe3Er2 trigonal bipyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe2Er3 square pyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SCe2Er3 square pyramids, edges with six SCe3Er2 trigonal bipyramids, and edges with three SCeEr3 trigonal pyramids. In the fourth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fifth S site, S is bonded to three Er and one Ce atom to form SCeEr3 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the sixth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the seventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eighth S site, S is bonded in a 4-coordinate geometry to three Er and one Ce atom. In the ninth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, edges with two SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the eleventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe3Er2 trigonal bipyramids, edges with five SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4CdRu by Materials Project

Ce4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Ce–Ru bond lengths are 3.49 Å. Both Ce–Cd bond lengths are 3.34 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Ce–Ru bond lengths are 2.75 Å. Both Ce–Cd bond lengths are 3.53 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Ce–Ru bond lengths are 2.92 Å. All Ce–Cd bond lengths are 3.50 Å. Ru is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of face and corner-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe14C by Materials Project

Ce2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.00–3.36 Å. The Ce–C bond length is 2.87 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Ce, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. The Fe–C bond length is 2.00 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the third Fe site, Fe is bonded to four Ce and eight Fe atoms to form FeCe4Fe8 cuboctahedra that share corners with twenty FeCe4Fe8 cuboctahedra and faces with twelve FeCe3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded to three Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with fourteen FeCe4Fe8 cuboctahedra, edges with three FeCe2Fe10 cuboctahedra, and faces with twelve FeCe4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fifth Fe site, Fe is bonded to two Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with ten FeCe4Fe8 cuboctahedra, edges with two FeCe3Fe9 cuboctahedra, and faces with eleven FeCe4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ce, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Ce and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl4 by Materials Project

CeAl4 crystallizes in the orthorhombic Imm2 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 sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.24–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.26–3.62 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.51–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra. There are two shorter (2.66 Å) and four longer (3.05 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra. There are two shorter (2.67 Å) and four longer (2.98 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.01 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are one shorter (2.52 Å) and two longer (2.65 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four Ce and five Al atoms. The Al–Al bond length is 2.66 Å. In the eighth Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(YS2)11 by Materials Project

Ce4(YS2)11 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 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.06 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.43 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Y–S bond distances ranging from 2.70–2.89 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.79 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Y–S bond lengths are 2.75 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, edges with five SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Ce and three Y atoms. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and an edgeedge with one SCeY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, edges with five SCe2Y3 square pyramids, an edgeedge with one SCe3Y2 trigonal bipyramid, and edges with two equivalent SCeY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, and edges with three SCe3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with six SCe2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SCe2Y3 square pyramids, edges with six SCe2Y3 trigonal bipyramids, and edges with three SCeY3 trigonal pyramids. In the eighth S site, S is bonded to one Ce and three Y atoms to form SCeY3 trigonal pyramids that share corners with four SCe2Y3 square pyramids, corners with two SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, edges with three SCe2Y3 square pyramids, and edges with five SCe2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(HoS2)11 by Materials Project

Ce4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–S bond lengths are 2.74 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.36 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with two SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, edges with five SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Ce atom. In the fourth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and an edgeedge with one SCeHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe3Ho2 trigonal bipyramids, corners with two equivalent SHo4 trigonal pyramids, edges with five SCe2Ho3 square pyramids, an edgeedge with one SCe3Ho2 trigonal bipyramid, and edges with two equivalent SCeHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with four SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with three SCe3Ho2 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the seventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with six SCe2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SCe2Ho3 square pyramids, edges with six SCe2Ho3 trigonal bipyramids, and edges with three SCeHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Ce atom to form SCeHo3 trigonal pyramids that share corners with four SCe2Ho3 square pyramids, corners with two SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the ninth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SHo4 trigonal pyramids, edges with two equivalent SCe2Ho3 square pyramids, and an edgeedge with one SCe3Ho2 trigonal bipyramid. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, edges with five SCe2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Bi8Pd3 by Materials Project

Ce4Pd3Bi8 crystallizes in the tetragonal P-4m2 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 two equivalent Pd and nine Bi atoms. Both Ce–Pd bond lengths are 3.17 Å. There are a spread of Ce–Bi bond distances ranging from 3.36–3.68 Å. In the second Ce site, Ce is bonded to four equivalent Pd and eight Bi atoms to form a mixture of edge, face, and corner-sharing CeBi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.23 Å. There are four shorter (3.35 Å) and four longer (3.48 Å) Ce–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Pd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2AlSi2O9 by Materials Project

Ce2AlSi2O9 crystallizes in the monoclinic P2_1/c 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 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.79 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.72 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ce+3.50+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg14 by Materials Project

CaMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.22–3.31 Å. Both Ca–Ce bond lengths are 3.34 Å. There are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.27 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.38 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the sixth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the seventh Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the eighth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, faces with three equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, faces with three equivalent CaCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are two shorter (3.25 Å) and one longer (3.26 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.24 Å. In the tenth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCaCeMg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.28 Å. There are a spread of Mg–Mg bond distances ranging from 3.21–3.24 Å. The Mg–Ce bond length is 3.27 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4CdNi by Materials Project

Ce4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Ce–Ni bond lengths are 2.84 Å. All Ce–Cd bond lengths are 3.43 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Ce–Ni bond lengths are 2.81 Å. Both Ce–Cd bond lengths are 3.46 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Ce–Ni bond lengths are 3.49 Å. Both Ce–Cd bond lengths are 3.30 Å. Ni is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(ZnGe2)3 by Materials Project

Ce2(ZnGe2)3 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 Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Ce–Zn bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.11–3.23 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.39 Å) Ce–Zn bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.11–3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce and four Ge atoms to form a mixture of distorted edge and face-sharing ZnCe4Ge4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four Ce and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two Ce, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ce and five Zn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Ce and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2In by Materials Project

Ce2In 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 Ce and five equivalent In atoms to form a mixture of corner and face-sharing CeCe6In5 trigonal bipyramids. All Ce–Ce bond lengths are 3.58 Å. There are three shorter (3.17 Å) and two longer (3.35 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eight Ce and six equivalent In atoms. Both Ce–Ce bond lengths are 3.35 Å. All Ce–In bond lengths are 3.58 Å. In is bonded in a 11-coordinate geometry to eleven Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ni2Sn7 by Materials Project

Ce3Ni2Sn7 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 12-coordinate geometry to two equivalent Ni and twelve Sn atoms. Both Ce–Ni bond lengths are 3.48 Å. There are a spread of Ce–Sn bond distances ranging from 3.26–3.35 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.62 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.51 Å. Ni is bonded in a 5-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.54 Å. There are four 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 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe12P7 by Materials Project

Ce2Fe12P7 crystallizes in the hexagonal P-6 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 Fe and six equivalent P atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.21 Å. All Ce–P bond lengths are 2.91 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.12 Å) Ce–Fe bond lengths. All Ce–P bond lengths are 2.87 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.28 Å. In the third Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(Al5Ru)3 by Materials Project

Ce2(RuAl5)3 crystallizes in the hexagonal P6_3/mcm 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 Ru and fourteen Al atoms. All Ce–Ru bond lengths are 3.44 Å. There are a spread of Ce–Al bond distances ranging from 3.14–3.37 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.26–3.65 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Ru, and one Al atom. The Al–Al bond length is 2.72 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ru, and four equivalent Al atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Ce, two equivalent Ru, and eight Al atoms. The Al–Al bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight Pd atoms. All Ce–Pd bond lengths are 2.69 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗