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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3(InRu)2 by Materials Project

Ce3Ru2In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three equivalent Ce, four Ru, and three equivalent In atoms. There are two shorter (3.49 Å) and one longer (3.62 Å) Ce–Ce bond lengths. There are a spread of Ce–Ru bond distances ranging from 2.28–3.19 Å. There are two shorter (3.36 Å) and one longer (3.39 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, one Ru, and five In atoms. The Ce–Ce bond length is 3.67 Å. The Ce–Ru bond length is 2.32 Å. There are one shorter (3.26 Å) and four longer (3.63 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Ce, six Ru, and six In atoms. There are a spread of Ce–Ru bond distances ranging from 3.47–3.70 Å. There are a spread of Ce–In bond distances ranging from 3.24–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to seven Ce and three equivalent In atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ru–In bond lengths. In the second Ru site, Ru is bonded in a 1-coordinate geometry to four Ce and three equivalent In atoms. There are two shorter (2.84 Å) and one longer (2.95 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Ce, three equivalent Ru, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three equivalent Ru, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3In3Ru2 by Materials Project

Ce3Ru2In3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and seven In atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.49–3.70 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Ru and eight In atoms. Both Ce–Ru bond lengths are 3.39 Å. There are four shorter (3.24 Å) and four longer (3.48 Å) Ce–In bond lengths. Ru is bonded in a 2-coordinate geometry to three Ce and three equivalent In atoms. There are two shorter (2.76 Å) and one longer (2.87 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to seven Ce, three equivalent Ru, and two equivalent In atoms. There are one shorter (3.23 Å) and one longer (3.28 Å) In–In bond lengths. In the second In site, In is bonded to eight Ce and four equivalent In atoms to form a mixture of face and corner-sharing InCe8In4 cuboctahedra.

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↗