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DOE OSTI2020

Materials Data on Ce(Mo3Se4)2 by Materials Project

Ce(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.13 Å) Ce–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+ and three equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(FeB)4 by Materials Project

Ce(FeB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.78 Å) and four longer (2.82 Å) Ce–B bond lengths. Fe+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.37 Å. B3- is bonded in a 5-coordinate geometry to two equivalent Ce3+, five equivalent Fe+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(YS2)3 by Materials Project

Ce(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.04 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- 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 38–50°. There are a spread of Y–S bond distances ranging from 2.70–2.94 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Y–S bond distances ranging from 2.67–2.80 Å. In the third Y3+ site, Y3+ is bonded to six S2- 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 54–62°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to one Ce3+ and three Y3+ atoms to form distorted SCeY3 trigonal pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with three equivalent SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Y3+ atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four equivalent SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, an edgeedge with one SCe2Y3 square pyramid, edges with seven SCe3Y2 trigonal bipyramids, and edges with two equivalent SCeY3 trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Ce3+ and three Y3+ atoms to form distorted SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with three equivalent SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, and edges with five SCe3Y2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ce3+ and three equivalent Y3+ atoms to form distorted SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four equivalent SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and edges with three equivalent SCeY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(TmS2)3 by Materials Project

Ce(TmS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- 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 2.67–2.90 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- 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 54–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four equivalent TmS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the second S2- site, S2- is bonded to three Tm3+ and one Ce3+ atom to form distorted SCeTm3 trigonal pyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with three equivalent SCe2Tm3 square pyramids, and edges with two equivalent SCe3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with six SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four equivalent SCe2Tm3 square pyramids, edges with two SCe2Tm3 trigonal bipyramids, and edges with three equivalent SCeTm3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with three equivalent SCeTm3 trigonal pyramids, an edgeedge with one SCe2Tm3 square pyramid, and edges with five SCe2Tm3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe2Tm3 trigonal bipyramids, a cornercorner with one SCeTm3 trigonal pyramid, an edgeedge with one SCe2Tm3 square pyramid, edges with seven SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(CO2)3 by Materials Project

Ce(CO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.56 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(BRu)4 by Materials Project

Ce(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent B3- atoms to form distorted CeB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent CeB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Ce–B bond distances ranging from 2.99–3.21 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent CeB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one CeB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent CeB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.14–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(HoS2)3 by Materials Project

Ce(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- 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 2.69–2.93 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- 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 54–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Ce3+ atom to form distorted SCeHo3 trigonal pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe2Ho3 trigonal bipyramids, corners with two equivalent SCeHo3 trigonal pyramids, edges with three equivalent SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Ce3+ atoms to form distorted SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with two equivalent SCeHo3 trigonal pyramids, edges with four equivalent SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and edges with three equivalent SCeHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Ce3+ atoms to form distorted SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, and edges with five SCe2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Ce3+ atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, a cornercorner with one SCeHo3 trigonal pyramid, an edgeedge with one SCe2Ho3 square pyramid, edges with seven SCe2Ho3 trigonal bipyramids, and edges with two equivalent SCeHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ErS2)3 by Materials Project

Ce(ErS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- 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 39–51°. There are a spread of Er–S bond distances ranging from 2.68–2.91 Å. In the second Er3+ site, Er3+ is bonded to six S2- 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 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with three equivalent SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with six SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, edges with two SCe2Er3 trigonal bipyramids, and edges with three equivalent SCeEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with three equivalent SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, and edges with five SCe2Er3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four equivalent SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, an edgeedge with one SCe2Er3 square pyramid, edges with seven SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SbSe2)2 by Materials Project

Ce(SbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce4+ is bonded to five Se2- atoms to form distorted edge-sharing CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.77–2.97 Å. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (3.31 Å) Sb–Se bond lengths. In the second Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.57 Å) and two longer (2.75 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ce4+ and two Sb2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ce4+ and two Sb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NF3)2 by Materials Project

CeF4(NF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of eight monofluoroamine molecules and two CeF4 ribbons oriented in the (1, 0, 0) direction. In each CeF4 ribbon, there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six F1- atoms to form edge-sharing CeF6 octahedra. There are a spread of Ce–F bond distances ranging from 2.03–2.30 Å. In the second Ce4+ site, Ce4+ is bonded to six F1- atoms to form edge-sharing CeF6 octahedra. There are a spread of Ce–F bond distances ranging from 2.03–2.30 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(LuS2)3 by Materials Project

Ce(LuS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.65–2.87 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Lu–S bond distances ranging from 2.63–2.73 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.02 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms. In the second S2- site, S2- is bonded to three Lu3+ and one Ce3+ atom to form distorted SCeLu3 trigonal pyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with four SCe2Lu3 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with three equivalent SCe2Lu3 square pyramids, and edges with two equivalent SCe3Lu2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Lu3+ and two equivalent Ce3+ atoms to form distorted SCe2Lu3 square pyramids that share corners with six SCe2Lu3 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four equivalent SCe2Lu3 square pyramids, edges with two SCe2Lu3 trigonal bipyramids, and edges with three equivalent SCeLu3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Ce3+ atoms to form distorted SCe2Lu3 trigonal bipyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with three equivalent SCeLu3 trigonal pyramids, an edgeedge with one SCe2Lu3 square pyramid, and edges with five SCe2Lu3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Lu3+ and three equivalent Ce3+ atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with four equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe2Lu3 trigonal bipyramids, a cornercorner with one SCeLu3 trigonal pyramid, an edgeedge with one SCe2Lu3 square pyramid, edges with seven SCe2Lu3 trigonal bipyramids, and edges with two equivalent SCeLu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(PPt)2 by Materials Project

Ce(PtP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.20 Å) and four longer (3.23 Å) Ce–P bond lengths. There are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.36 Å) and four longer (2.42 Å) Pt–P bond lengths. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pt–P bond lengths are 2.54 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to four equivalent Ce3+, five Pt+1.50+, and one P3- atom. The P–P bond length is 2.71 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Pt+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ZnP)3 by Materials Project

Ce(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ce–P bond lengths are 2.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.34 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent CeP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent CeP6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.41 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+ and three equivalent Zn2+ atoms to form PCe3Zn3 octahedra that share corners with three equivalent PCe3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PCe3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PCe3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Additively manufactured Al-Ce-Ni-Mn alloy with improved elevated-temperature fatigue resistance

Here, the high cycle fatigue behavior of an additively manufactured (AM) Al-10.5Ce-3.1Ni-1.2Mn wt% alloy was evaluated at 350 °C. The measured fatigue strength of 50 MPa at this temperature is comparable to the most fatigue resistant wrought Al alloys (2618-T6 and 7079-T6) at 315 °C. Refinement of pore populations through advanced AM processing in the examined alloy led to oxide inclusions becoming dominant fatigue crack initiation sites. The distribution of microstructural features that determine crack initiation was measured by X-ray computed tomography and served as input to make fatigue strength model predictions with various methodologies. A Monte-Carlo based approach that was previously applied to predict the fatigue strength of cast aluminum alloys through pore size distributions yielded accurate predictions for the fatigue strength of this AM alloy. Given the tunability of defect distributions in AM alloys, the sensitivity of the Al-Ce-Ni-Mn alloy fatigue behavior to defect distributions and outstanding elevated-temperature fatigue resistance of this alloy; the results together suggest the possibility of a new generation of fatigue-resistant alloys produced by the additive manufacturing route.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ce nanoparticles and sol-gel hybrid organic-inorganic coatings maximize corrosion protection in the anodized AA2024-T3

Herein we demonstrate that the corrosion resistance of the AA2024-T3 alloy can be maximized with the application of top protective sol-gel hybrid organic-inorganic coatings. Samples combining Ce nanoparticles within the pores of the anodic layer with the top sol-gel coatings were observed to outperform samples featuring only the coating. This research unravels the self-healing capability against corrosion of the sol-gel coating when Ce nanoparticles are present, as well as a good coverage of defective regions within the oxide by the hybrid layer. This research opens a paradigm aiming at maximizing the corrosion resistance for non-ferrous anodized alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ce- and Ni-Codoped Double PrBaMn 2 O 5 Perovskite as a Ceramic SOFC Anode

This study explores the efficacy of cerium introduction, both on its own and in combination with nickel, into PrBaMn 2 O 5+δ (PBM) structures to enhance solid oxide fuel cell (SOFC) anodes. We synthesized Pr 1–x Ce x BaMn 2 O 5+δ compositions for x values of 0.05 (PrCe5) and 0.1 (PrCe10), as well as a nickel-doped variant (PrCe5Ni), assessing their performance under H 2 – 3% H 2 O reducing conditions pertinent to SOFC anode operations. Our findings reveal that the PrCe5 composition exhibits a thermal expansion coefficient (TEC) that not only improves upon that of the Ce-free counterpart but also aligns closely with the TEC standards of prevalent SOFC electrolytes. A notable advancement was achieved with the application of a 3.5 μm gadoliniadoped ceria (GDC) buffer layer through physical vapor deposition, effectively mitigating chemical interactions between PBM-based anodes and yttria-stabilized zirconia (YSZ) electrolytes, a concern highlighted by in situ neutron diffraction analyses. Electrochemical impedance spectroscopy, conducted over 220 h in a H 2 –3% H 2 O atmosphere at 750 °C, demonstrated that the optimal 3.5 μm thickness of the GDC buffer layer significantly minimizes the area-specific resistance (ASR) degradation rate to 0.002 Ω cm 2 /h, markedly outperforming both thinner (1 μm) and thicker (8 μm) GDC layers, which showed higher degradation rates of 0.15–0.2 Ω cm 2 /h due to the diffusion of Ba ions or delamination. Moreover, cerium doping fosters superior microstructural stability and obviates barium diffusion, thereby suggesting an enhanced durability of the doped anodes over their lifespan. Integrating nickel into the PrCe5 structure halved the ASR to 0.5 Ω cm 2 at 750 °C, situating it well within the ideal performance range for SOFC anodes. Furthermore, the enhancement brought about by simultaneously doping PBM with cerium and nickel, which fundamentally relies on the critical contributions of defect chemistry and crystal structure, highlights the significance of these fields in creating sophisticated materials for energy related applications.

25 ENERGY STORAGE↗
DOE OSTI2020

Thermal Characterization of Tl 2 LiYCl 6 :Ce (TLYC)

Tl 2 LiYCl 6 :Ce (TLYC) is a new dual-detection elpasolite scintillator that can detect and distinguish between gamma rays and neutrons using pulse shape discrimination (PSD). It has a higher density and Z -number than the more mature and well-known elpasolite Cs 2 LiYCl 6 :Ce (CLYC), causing it to have a significantly better gamma-ray stopping power. These properties make TLYC an attractive alternative to CLYC for resource-constrained applications where size and weight are important, such as space or national security applications. Such applications may be subjected to a wide range of temperatures, and therefore, TLYC's performance was characterized for the first time over a temperature range of -20 °C to +50 °C in 10 °C increments. TLYC's thermal response effects on light-output linearity with energy, gamma-ray photopeak energy resolution, detected neutron energy, pulse shapes, and figure of merit (FOM) is analyzed and reported. The light output of TLYC was found to be linear with energy over the tested temperature range and was observed to decrease with increasing temperature. The decay time of the scintillation light output was observed to decrease with decreasing temperature at short times, leading to a decreasing PSD FOM. The gamma-ray photopeak energy resolution was also observed to degrade with decreasing temperature, due to an asymmetric broadening of the photopeak at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Ce-Doped LiI Scintillator Film-Based High Rate, High Spatial Resolution Neutron Anger Camera for Neutron Scattering Facilities

The 2-D position sensitive neutron detectors featuring a significantly improved count rate capacity and a sub-mm spatial resolution are in high demand by neutron scattering facilities, especially the next generation high-flux spallation neutron sources (SNSs). They are anticipated to play a crucial role in fully utilizing the unprecedentedly high neutron brightness offered by these sources. In this work, a high rate and high spatial resolution neutron Anger camera has been successfully developed based on a Ce-doped microcolumnar LiI scintillator film and the PETsys TOFPET2 ASIC readout electronics. The performance evaluation was conducted in a standard laboratory environment as well as the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) with regard to light yield, γ-ray sensitivity, neutron detection efficiency, count rate capability, spatial resolution, and position linearity. The LiI:Ce scintillator was found to have a higher light yield and a lower γ-ray sensitivity than GS20 (i.e., 11729 versus 6000 photons/n and 1.67 × 10 −5 versus on the order of 10 −4 ). The neutron detection efficiency was measured to be 63% at 4.2 Å. This camera demonstrated an exceptional count rate capability, up to at least 481 kHz without rate loss. The spatial resolution was as good as 0.47 mm. Here, the position linearity was also enhanced.

High rate↗