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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Status of the Ce+BAF project

Jefferson Lab is proposing to add positron beams to the 12 GeV Continuous Electron Beam Accelerator Facility (CEBAF). A team of accelerator and nuclear scientists was formed in 2018 to develop the physics case as well as a concept for the generation, production and delivery of Continuous (CW) polarized positron beams to the experimental halls, up to the full 12 GeV. A layout of the proposed concept will be shown. We will report on the ongoing efforts in the positron generation and capture, target design, beam transport and expected properties of the e+ beam on the experimental targets at 12GeV. This project is supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC05-06OR23177

Roblin, Yves↗
DOE OSTI2020

Materials Data on Ce7(GePd2)2 by Materials Project

Ce7Pd4Ge2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 2.86 Å. There are a spread of Ce–Pd bond distances ranging from 2.80–3.25 Å. The Ce–Ge bond length is 3.45 Å. In the second Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. The Ce–Ce bond length is 2.77 Å. There are a spread of Ce–Pd bond distances ranging from 2.87–3.78 Å. There are one shorter (3.17 Å) and one longer (3.29 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.75–3.14 Å. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. The Ce–Ce bond length is 3.03 Å. There are a spread of Ce–Pd bond distances ranging from 2.83–3.44 Å. The Ce–Ge bond length is 3.12 Å. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.89 Å. There are a spread of Ce–Ge bond distances ranging from 3.09–3.19 Å. In the sixth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 2.85 Å. There are a spread of Ce–Pd bond distances ranging from 2.80–3.26 Å. The Ce–Ge bond length is 3.43 Å. In the seventh Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.90 Å. There are a spread of Ce–Ge bond distances ranging from 3.08–3.18 Å. In the eighth Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.76–3.13 Å. There are one shorter (2.93 Å) and one longer (2.96 Å) Ce–Ge bond lengths. In the ninth Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.65 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.21 Å. In the tenth Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.65 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.21 Å. In the eleventh Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 2.89 Å. There are a spread of Ce–Pd bond distances ranging from 2.81–3.25 Å. The Ce–Ge bond length is 3.44 Å. In the twelfth Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. There are one shorter (2.77 Å) and one longer (2.86 Å) Ce–Ce bond lengths. There are a spread of Ce–Pd bond distances ranging from 3.11–3.40 Å. The Ce–Ge bond length is 3.01 Å. In the thirteenth Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.88–3.78 Å. There are one shorter (3.18 Å) and one longer (3.30 Å) Ce–Ge bond lengths. In the fourteenth Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.81–3.26 Å. The Ce–Ge bond length is 3.44 Å. In the fifteenth Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.76–3.13 Å. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ge bond lengths. In the sixteenth Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.90 Å. There are a spread of Ce–Ge bond distances ranging from 3.08–3.18 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. There are one shorter (2.77 Å) and one longer (3.05 Å) Ce–Ce bond lengths. There are a spread of Ce–Pd bond distances ranging from 3.10–3.40 Å. The Ce–Ge bond length is 3.02 Å. In the eighteenth Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. The Ce–Ce bond length is 3.03 Å. There are a spread of Ce–Pd bond distances ranging from 3.11–3.39 Å. The Ce–Ge bond length is 3.02 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.64 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.21 Å. In the twentieth Ce site, Ce is bonded in a 5-coordinate geometry to four Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.11–3.89 Å. There are a spread of Ce–Ge bond distances ranging from 3.08–3.19 Å. In the twenty-first Ce site, Ce is bonded in a 8-coordinate geometry to three Ce, four Pd, and one Ge atom. There are one shorter (2.77 Å) and one longer (3.04 Å) Ce–Ce bond lengths. There are a spread of Ce–Pd bond distances ranging from 3.10–3.40 Å. The Ce–Ge bond length is 3.02 Å. In the twenty-second Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and three Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.64 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.20 Å. In the twenty-third Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.86–3.79 Å. There are one shorter (3.16 Å) and one longer (3.30 Å) Ce–Ge bond lengths. In the twenty-fourth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.82–3.43 Å. The Ce–Ge bond length is 3.12 Å. In the twenty-fifth Ce site, Ce is bonded in a 3-coordinate geometry to one Ce, four Pd, and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.87–3.78 Å. There are one shorter (3.17 Å) and one longer (3.30 Å) Ce–Ge bond lengths. In the twenty-sixth Ce site, Ce is bonded in a 4-coordinate geometry to three Pd and two Ge atoms. There are a spread of Ce–Pd bond distances ranging from 2.75–3.13 Å. Both Ce–Ge bond lengths are 2.95 Å. In the twenty-seventh Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.82–3.44 Å. The Ce–Ge bond length is 3.13 Å. In the twenty-eighth Ce site, Ce is bonded in a 2-coordinate geometry to one Ce, five Pd, and one Ge atom. There are a spread of Ce–Pd bond distances ranging from 2.82–3.42 Å. The Ce–Ge bond length is 3.12 Å. There are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.88 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. The Pd–Pd bond length is 2.94 Å. There are one shorter (2.61 Å) and one longer (3.12 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.88 Å) Pd–Ge bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and two Pd atoms. The Pd–Pd bond length is 2.92 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.88 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to nine Ce and one Pd atom. The Pd–Pd bond length is 2.92 Å. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to nine Ce and one Pd atom. The Pd–Pd bond length is 2.92 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to nine Ce and one Pd atom. In the ninth Pd site, Pd is bonded in a 4-coordinate geometry to nine Ce and one Pd atom. The Pd–Pd bond length is 2.92 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to eight Ce and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.87 Å) Pd–Ge bond lengths. In the eleventh Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Pd atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Pd–Pd bond lengths. In the twelfth Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.11 Å) Pd–Ge bond lengths. In the thirteenth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Pd atoms. The Pd–Pd bond length is 2.94 Å. In the fourteenth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and two Pd atoms. The Pd–Pd bond length is 2.94 Å. In the fifteenth Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. There are one shorter (2.62 Å) and one longer (3.12 Å) Pd–Ge bond lengths. In the sixteenth Pd site, Pd is bonded in a 5-coordinate geometry to seven Ce, one Pd, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.12 Å) Pd–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to seven Ce, two Pd, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Si11Ni6 by Materials Project

Ce14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.06–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.16 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.55 Å. In the fifth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.09 Å. In the eighth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.12–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.05 Å. In the tenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.17 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.86 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.15 Å. In the twelfth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.87 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the thirteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. In the fourteenth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.11–3.21 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.16 Å. In the fifteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.16 Å. In the sixteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.06 Å. In the eighteenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.11 Å. In the twentieth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.10–3.12 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.17 Å. In the twenty-first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.17 Å. In the twenty-second Ce site, Ce is bonded to six Ni and six Si atoms to form a mixture of edge and face-sharing CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.17 Å. In the twenty-third Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 2.99–3.16 Å. In the twenty-fourth Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the twenty-fifth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.58 Å. In the twenty-sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the twenty-seventh Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.25 Å. In the twenty-eighth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are three shorter (3.12 Å) and one longer (3.13 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.13–3.19 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.43 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.40 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.37 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.37 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.36 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. All Ni–Si bond lengths are 2.42 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.41–2.43 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.44 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.43 Å. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9B3C6Br5 by Materials Project

Ce9B3C6Br5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ce+3.11+ sites. In the first Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the second Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.70 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the third Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the fourth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the fifth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.40 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the sixth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the seventh Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the eighth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.77 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the ninth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.33 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the tenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the eleventh Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.69 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the twelfth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the thirteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.39 Å) Ce–Br bond lengths. In the fourteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the fifteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.13 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the sixteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the seventeenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the eighteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. In the second B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the third B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.54 Å. In the fourth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the fifth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the sixth B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the second C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the seventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eighth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the ninth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the tenth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eleventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the twelfth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the seventh Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the eighth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the ninth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the tenth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2In3Ru2 by Materials Project

Ce2Ru2In3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.45 Å) and two longer (3.47 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.20–3.42 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.44 Å) and two longer (3.46 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.42 Å. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.72 Å. In the fourth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.35 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.72 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.44 Å) and two longer (3.46 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.41 Å. In the sixth Ce site, Ce is bonded in a 1-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.44 Å) and two longer (3.46 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.41 Å. In the seventh Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.73 Å. In the eighth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.74 Å. There are eight inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. In the second Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.87 Å. In the third Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. In the fourth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.88 Å. In the fifth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. In the sixth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.87 Å. In the seventh Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.81–2.87 Å. In the eighth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms. There are a spread of In–In bond distances ranging from 2.97–3.26 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. There are one shorter (2.96 Å) and two longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. There are one shorter (2.95 Å) and two longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. Both In–In bond lengths are 3.26 Å. In the fifth In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms. There are one shorter (2.96 Å) and one longer (3.09 Å) In–In bond lengths. In the sixth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. There are one shorter (3.10 Å) and two longer (3.25 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. There are one shorter (3.10 Å) and two longer (3.26 Å) In–In bond lengths. In the ninth In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. In the eleventh In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. In the twelfth In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce18C18Cl11 by Materials Project

Ce18C18Cl11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ce+3.06+ sites. In the first Ce+3.06+ site, Ce+3.06+ is bonded to five C+2.44- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.33–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the second Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.20 Å. In the third Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.17 Å. In the fourth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.30–2.88 Å. There are a spread of Ce–Cl bond distances ranging from 3.09–3.24 Å. In the fifth Ce+3.06+ site, Ce+3.06+ is bonded in a 9-coordinate geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.30 Å. In the sixth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.23 Å. In the seventh Ce+3.06+ site, Ce+3.06+ is bonded in a distorted q4 geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.56–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.25 Å. In the eighth Ce+3.06+ site, Ce+3.06+ is bonded in a 2-coordinate geometry to four C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.04–3.41 Å. In the ninth Ce+3.06+ site, Ce+3.06+ is bonded in a 6-coordinate geometry to four C+2.44- and two Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are one shorter (3.02 Å) and one longer (3.21 Å) Ce–Cl bond lengths. There are nine inequivalent C+2.44- sites. In the first C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the second C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the third C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. The C–C bond length is 1.39 Å. In the fourth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the fifth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the sixth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the seventh C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the eighth C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the ninth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.06+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(In2Pt)2 by Materials Project

Ce5(PtIn2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.35–3.41 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Ce–Pt bond lengths. There are four shorter (3.42 Å) and two longer (3.45 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Ce–Pt bond lengths. There are four shorter (3.42 Å) and two longer (3.45 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.35–3.41 Å. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.43 Å. In the sixth Ce site, Ce is bonded in a distorted body-centered cubic geometry to eight In atoms. There are a spread of Ce–In bond distances ranging from 3.29–3.39 Å. In the seventh Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.98 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.43 Å. In the eighth Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Ce–Pt bond lengths. There are a spread of Ce–In bond distances ranging from 3.42–3.46 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Ce–In bond lengths. In the tenth Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.01 Å) and two longer (3.02 Å) Ce–Pt bond lengths. There are a spread of Ce–In bond distances ranging from 3.42–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are a spread of Pt–In bond distances ranging from 2.97–3.45 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are two shorter (2.98 Å) and one longer (3.46 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are two shorter (2.98 Å) and one longer (3.45 Å) Pt–In bond lengths. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are a spread of Pt–In bond distances ranging from 2.97–3.45 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. The In–In bond length is 3.24 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. The In–In bond length is 3.24 Å. In the third In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom. The In–In bond length is 3.27 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom. The In–In bond length is 3.27 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom. In the sixth In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. In the seventh In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, and faces with twenty CeCe10Mg2 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Mg–Ce bond lengths. There are nine inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.38 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. In the fourth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. In the fifth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. There are three shorter (3.37 Å) and two longer (3.38 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.38 Å. In the seventh Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the eighth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the ninth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6In14Pt11 by Materials Project

Ce6Pt11In14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, six Pt, and seven In atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) Ce–Ce bond lengths. There are a spread of Ce–Pt bond distances ranging from 3.09–3.48 Å. There are a spread of Ce–In bond distances ranging from 3.23–3.76 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to six Pt and one In atom. There are a spread of Ce–Pt bond distances ranging from 3.08–3.43 Å. The Ce–In bond length is 3.22 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and two equivalent In atoms. There are a spread of Ce–Pt bond distances ranging from 2.99–3.30 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Ce–Pt bond distances ranging from 3.02–3.31 Å. There are a spread of Ce–In bond distances ranging from 3.28–3.69 Å. In the fifth Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce and five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.83–3.21 Å. In the sixth Ce site, Ce is bonded in a 4-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.82–3.25 Å. There are eleven inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.89 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.74–2.97 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce, one Pt, and seven In atoms. The Pt–Pt bond length is 2.79 Å. There are a spread of Pt–In bond distances ranging from 2.77–3.02 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pt–In bond distances ranging from 2.83–2.98 Å. In the fifth Pt site, Pt is bonded in a 10-coordinate geometry to four Ce, two Pt, and four In atoms. The Pt–Pt bond length is 2.77 Å. There are a spread of Pt–In bond distances ranging from 2.87–3.08 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.90 Å. In the seventh Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce, one Pt, and seven In atoms. The Pt–Pt bond length is 2.78 Å. There are a spread of Pt–In bond distances ranging from 2.78–2.99 Å. In the eighth Pt site, Pt is bonded in a 10-coordinate geometry to four Ce, two Pt, and four In atoms. The Pt–Pt bond length is 2.77 Å. There are a spread of Pt–In bond distances ranging from 2.87–3.10 Å. In the ninth Pt site, Pt is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pt–In bond distances ranging from 2.82–2.96 Å. In the tenth Pt site, Pt is bonded in a 8-coordinate geometry to two Ce, two Pt, and four In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.78 Å. In the eleventh Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.95 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to five Pt atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three Ce and five Pt atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three Ce and five Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to five Pt atoms. In the eighth In site, In is bonded in a 3-coordinate geometry to three Ce and five Pt atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the tenth In site, In is bonded in a 5-coordinate geometry to two Ce and five Pt atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the twelfth In site, In is bonded in a 4-coordinate geometry to four Pt atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sb5Pd6 by Materials Project

Ce3Pd6Sb5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.67 Å. There are four shorter (3.29 Å) and two longer (3.32 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.27 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. There are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. Both Pd–Pd bond lengths are 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.74 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Pd–Sb bond lengths. In the ninth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the eleventh Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.80 Å. In the twelfth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. There are ten inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the eighth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the ninth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the tenth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Si10BrN17O9 by Materials Project

Ce10Si10N17O9Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.87 Å. There are a spread of Ce–O bond distances ranging from 2.48–2.60 Å. In the second Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one CeN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.49–2.61 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.58 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.81 Å. The Ce–Br bond length is 3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.71 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.84 Å. The Ce–Br bond length is 3.29 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.37–2.81 Å. The Ce–Br bond length is 3.28 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.37–2.73 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.81 Å. The Ce–Br bond length is 3.29 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.60 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Ce–O bond lengths. In the ninth Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.32–2.63 Å. There are a spread of Ce–O bond distances ranging from 2.46–2.70 Å. In the tenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.57–2.80 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.60 Å. In the eleventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.55–2.83 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.59 Å. In the twelfth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.62 Å. There are a spread of Ce–O bond distances ranging from 2.50–2.86 Å. In the thirteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.42–3.01 Å. Both Ce–O bond lengths are 2.77 Å. In the fourteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.39–2.74 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.77 Å. In the fifteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.38–2.76 Å. In the sixteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.76 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Ce–O bond lengths. In the seventeenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Ce–O bond lengths. In the eighteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.41–2.99 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Ce–O bond lengths. In the nineteenth Ce3+ site, Ce3+ is bonded to five N3- and two O2- atoms to form distorted CeN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one CeN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.38–2.65 Å. There are one shorter (2.69 Å) and one longer (2.71 Å) Ce–O bond lengths. In the twentieth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.85 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.62 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.67 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one CeN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.72 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to two Ce3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share a cornercorner with one NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the ninth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share corners with two NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Pu by Materials Project

PuCe4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Ce atoms to form PuCe6Pu6 cuboctahedra that share corners with six equivalent PuCe6Pu6 cuboctahedra, corners with six CeCe12 cuboctahedra, edges with six equivalent PuCe6Pu6 cuboctahedra, edges with eighteen CeCe9Pu3 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve equivalent CeCe9Pu3 cuboctahedra. All Pu–Pu bond lengths are 3.21 Å. All Pu–Ce bond lengths are 3.14 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Pu and nine Ce atoms to form CeCe9Pu3 cuboctahedra that share corners with twelve CeCe9Pu3 cuboctahedra, edges with six equivalent PuCe6Pu6 cuboctahedra, edges with eighteen CeCe9Pu3 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.30 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.29 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.30 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.30 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.30 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with fourteen CeCe12 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with nineteen CeCe9Pu3 cuboctahedra, and faces with twenty-one CeCe9Pu3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.30 Å. In the seventh Ce site, Ce is bonded to sixteen Ce atoms to form CeCe16 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nineteen CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with thirty-four CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–6.42 Å. In the eighth Ce site, Ce is bonded to three equivalent Pu and nine Ce atoms to form CeCe9Pu3 cuboctahedra that share corners with seventeen CeCe9Pu3 cuboctahedra, edges with six equivalent PuCe6Pu6 cuboctahedra, edges with sixteen CeCe9Pu3 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with fifteen CeCe16 cuboctahedra. All Ce–Pu bond lengths are 3.14 Å. All Ce–Ce bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Pd by Materials Project

Ce5PdGe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, two Pd, and four Ge atoms. The Ce–Ce bond length is 2.72 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.03–3.23 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, two Pd, and four Ge atoms. The Ce–Ce bond length is 2.73 Å. There are one shorter (3.22 Å) and one longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.04–3.22 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. There are one shorter (2.98 Å) and one longer (3.07 Å) Ce–Pd bond lengths. There are one shorter (3.03 Å) and two longer (3.30 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. There are one shorter (2.98 Å) and one longer (3.06 Å) Ce–Pd bond lengths. There are one shorter (3.03 Å) and two longer (3.30 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. Both Ce–Pd bond lengths are 2.99 Å. There are one shorter (3.14 Å) and two longer (3.28 Å) Ce–Ge bond lengths. In the sixth Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three Ge atoms. Both Ce–Pd bond lengths are 3.32 Å. There are a spread of Ce–Ge bond distances ranging from 2.97–3.14 Å. In the seventh Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three Ge atoms. Both Ce–Pd bond lengths are 3.32 Å. There are a spread of Ce–Ge bond distances ranging from 2.97–3.13 Å. In the eighth Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.99–3.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine Ce atoms. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Y18O55 by Materials Project

Ce14Y18O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ce sites. In the first Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ce–O bond distances ranging from 2.24–2.44 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ce–O bond distances ranging from 2.27–2.47 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.59 Å. In the seventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.42 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.37 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.70 Å. In the eleventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.45 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the thirteenth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.23–2.40 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ce–O bond distances ranging from 2.22–2.35 Å. There are eighteen inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Y–O bond distances ranging from 2.22–2.41 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with two YO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.23–2.34 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.27–2.44 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.25–2.42 Å. In the eleventh Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.55 Å. In the twelfth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.24–2.37 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the sixteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2AlGaNi2 by Materials Project

Ce2Ni2GaAl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.94 Å. Both Ce–Ga bond lengths are 3.10 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Ce–Al bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are four shorter (2.89 Å) and one longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and two longer (3.24 Å) Ce–Ga bond lengths. Both Ce–Al bond lengths are 3.26 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.96 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) Ce–Ga bond lengths. Both Ce–Al bond lengths are 3.26 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.92 Å. Both Ce–Ga bond lengths are 3.23 Å. There are two shorter (3.13 Å) and two longer (3.25 Å) Ce–Al bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are four shorter (2.89 Å) and one longer (2.93 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.23 Å. Both Ce–Al bond lengths are 3.13 Å. In the sixth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.88–2.94 Å. Both Ce–Ga bond lengths are 3.24 Å. There are two shorter (3.13 Å) and two longer (3.24 Å) Ce–Al bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two Ga, and one Al atom. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Ga bond lengths. The Ni–Al bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ga, and two Al atoms. The Ni–Ga bond length is 2.74 Å. Both Ni–Al bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two Ga, and one Al atom. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Ga bond lengths. The Ni–Al bond length is 2.72 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ga, and two Al atoms. The Ni–Ga bond length is 2.74 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, two equivalent Ga, and four Al atoms. Both Ni–Ga bond lengths are 2.60 Å. All Ni–Al bond lengths are 2.56 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, four Ga, and two equivalent Al atoms. All Ni–Ga bond lengths are 2.59 Å. Both Ni–Al bond lengths are 2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce, four Ni, one Ga, and one Al atom to form distorted GaCe6AlGaNi4 cuboctahedra that share corners with two equivalent GaCe6AlGaNi4 cuboctahedra, corners with two equivalent AlCe6Ga2Ni4 cuboctahedra, edges with two equivalent GaCe6AlGaNi4 cuboctahedra, edges with two equivalent AlCe6Ga2Ni4 cuboctahedra, faces with two equivalent AlCe6Ga2Ni4 cuboctahedra, and faces with four GaCe6AlGaNi4 cuboctahedra. The Ga–Ga bond length is 2.82 Å. The Ga–Al bond length is 2.78 Å. In the second Ga site, Ga is bonded to six Ce, four Ni, and two Al atoms to form GaCe6Al2Ni4 cuboctahedra that share corners with two equivalent GaCe6AlGaNi4 cuboctahedra, corners with two equivalent AlCe6Ga2Ni4 cuboctahedra, a faceface with one AlCe6Ga2Ni4 cuboctahedra, and faces with three GaCe6Al2Ni4 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.79 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to six Ce, four Ni, one Ga, and one Al atom to form distorted GaCe6AlGaNi4 cuboctahedra that share corners with four GaCe6AlGaNi4 cuboctahedra, edges with two equivalent GaCe6AlGaNi4 cuboctahedra, edges with two equivalent AlCe6Ga2Ni4 cuboctahedra, a faceface with one AlCe6Ga2Ni4 cuboctahedra, and faces with five GaCe6AlGaNi4 cuboctahedra. The Ga–Al bond length is 2.77 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Ni, one Ga, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Ni, one Ga, and one Al atom. In the third Al site, Al is bonded to six Ce, four Ni, and two Ga atoms to form distorted AlCe6Ga2Ni4 cuboctahedra that share corners with four GaCe6AlGaNi4 cuboctahedra, edges with four GaCe6AlGaNi4 cuboctahedra, faces with two equivalent AlCe6Ga2Ni4 cuboctahedra, and faces with four GaCe6AlGaNi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2In2PdRh by Materials Project

Ce2RhPdIn2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to one Rh, four Pd, and six In atoms. The Ce–Rh bond length is 3.16 Å. There are two shorter (3.07 Å) and two longer (3.09 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.33–3.41 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to three Rh, two equivalent Pd, and six In atoms. There are two shorter (3.02 Å) and one longer (3.19 Å) Ce–Rh bond lengths. Both Ce–Pd bond lengths are 3.13 Å. There are a spread of Ce–In bond distances ranging from 3.31–3.44 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to one Rh, four Pd, and six In atoms. The Ce–Rh bond length is 3.07 Å. There are two shorter (3.09 Å) and two longer (3.11 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.33–3.41 Å. In the fourth Ce site, Ce is bonded in a 11-coordinate geometry to three Rh, two equivalent Pd, and six In atoms. There are two shorter (3.05 Å) and one longer (3.09 Å) Ce–Rh bond lengths. Both Ce–Pd bond lengths are 3.14 Å. There are a spread of Ce–In bond distances ranging from 3.31–3.45 Å. In the fifth Ce site, Ce is bonded in a 11-coordinate geometry to one Rh, four Pd, and six In atoms. The Ce–Rh bond length is 3.06 Å. All Ce–Pd bond lengths are 3.10 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.42 Å. In the sixth Ce site, Ce is bonded in a 11-coordinate geometry to three Rh, two equivalent Pd, and six In atoms. There are two shorter (3.03 Å) and one longer (3.09 Å) Ce–Rh bond lengths. Both Ce–Pd bond lengths are 3.16 Å. There are a spread of Ce–In bond distances ranging from 3.31–3.42 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–2.93 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Rh–In bond distances ranging from 2.79–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are two shorter (2.80 Å) and four longer (2.81 Å) Rh–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are a spread of Pd–In bond distances ranging from 2.89–2.92 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Pd–In bond lengths. There are six inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six Ce, two equivalent Rh, and two Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three Rh, and one Pd atom. In the third In site, In is bonded in a 4-coordinate geometry to six Ce, two equivalent Rh, and two Pd atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to six Ce, three Rh, and one Pd atom. In the fifth In site, In is bonded in a 4-coordinate geometry to six Ce, two equivalent Rh, and two Pd atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to six Ce, three Rh, and one Pd atom.

36 MATERIALS SCIENCE↗