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All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Preparation and characteristics of superconducting cuprate thin films: Nd(2-x)Ce(x)CuO4 and substrated Bi-system

Characteristics of the electron-doped-type Nd(sub 2-x)Ce(sub x)CuO4 system and substituted Bi-system were studied using the high quality thin film samples grown by rf magnetron sputtering and/or subsequent heat treatment. The Nd(sub 2-x)Ce(sub x)CuO4 samples with excellent superconducting properties were obtained in thin films and their optical and X-ray photoelectron spectroscopy (XPS) studies were performed with regard to the Ce content and reducing treatment. Substituted BiSr-Ln-Cu-O thin films were prepared and growth conditions for Bi-system with 2-2-1-2 and 2-2-2-2 phases were found. Moreover, a new 2-2-1-2 phase in the simple Bi-Sr-Cu-O system was fabricated by thin film processing and 80 K superconductivity was obtained.

Adachi, H.↗
DOE OSTI2022

Snowmass 2021 Scintillating Bubble Chambers: Liquid-noble Bubble Chambers for Dark Matter and CE$\nu$NS Detection

The Scintillating Bubble Chamber (SBC) Collaboration is developing liquid-noble bubble chambers for the quasi-background-free detection of low-mass (GeV-scale) dark matter and coherent scattering (CE$\nu$NS) of low-energy (MeV-scale) neutrinos. The first physics-scale demonstrator of this technique, a 10-kg liquid argon bubble chamber dubbed SBC-LAr10, is now being commissioned at Fermilab. This device will calibrate the background discrimination power and sensitivity of superheated argon to nuclear recoils at energies down to 100 eV. A second functionally-identical detector with a focus on radiopure construction is being built for SBC's first dark matter search at SNOLAB. The projected spin-independent sensitivity of this search is approximately $10^{-43}$ cm$^2$ at 1 GeV$/c^2$ dark matter particle mass. The scalability and background discrimination power of the liquid-noble bubble chamber make this technique a compelling candidate for future dark matter searches to the solar neutrino fog at 1 GeV$/c^2$ particle mass (requiring a $\sim$ton-year exposure with non-neutrino backgrounds sub-dominant to the solar CE$\nu$NS signal) and for high-statistics CE$\nu$NS studies at nuclear reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Materials Data on Ce(Ni2B)6 by Materials Project

Ce(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ce–B bond distances ranging from 3.02–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.10 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.21 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SeO4)2 by Materials Project

Ce(SeO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SO4)2 by Materials Project

Ce(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SmS2)2 by Materials Project

Ce(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm+2.50+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.86–3.06 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Sm+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NdS2)2 by Materials Project

Ce(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd+2.50+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent NdS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent NdS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.89–3.07 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Nd+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(IO3)3 by Materials Project

Ce(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.77 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.84 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.86 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SeO3)2 by Materials Project

Ce(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(CoAs)2 by Materials Project

Ce(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ce–As bond lengths are 3.16 Å. Co+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Co+1.50+, and one As3- atom. The As–As bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(PPt2)2 by Materials Project

Ce(Pt2P)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.10–3.25 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four equivalent Ce4+ and three P2+ atoms. There are a spread of Pt–P bond distances ranging from 2.34–2.45 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to one Ce4+ and three equivalent P2+ atoms. There are two shorter (2.35 Å) and one longer (2.69 Å) Pt–P bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ce4+ and three P2+ atoms. There are two shorter (2.41 Å) and one longer (2.81 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and two P2+ atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Pt–P bond lengths. There are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P2+ site, P2+ is bonded in a 6-coordinate geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(HO)3 by Materials Project

Ce(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.53 Å) and three longer (2.61 Å) Ce–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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↗