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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeReB4 by Materials Project

CeReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.71–2.83 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.44 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ce3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Re3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Ce3+, two equivalent Re3+, and three B+1.50- atoms. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Re13B12 by Materials Project

Ce8Re13B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, nine Re, and six equivalent B atoms. All Ce–Ce bond lengths are 3.09 Å. There are a spread of Ce–Re bond distances ranging from 3.22–3.38 Å. All Ce–B bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three Ce, nine Re, and six B atoms. Both Ce–Ce bond lengths are 3.11 Å. There are a spread of Ce–Re bond distances ranging from 3.02–3.39 Å. There are a spread of Ce–B bond distances ranging from 2.79–3.14 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a cuboctahedral geometry to six equivalent Ce and six equivalent Re atoms. All Re–Re bond lengths are 2.83 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Ce and four B atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to five Ce, one Re, and two equivalent B atoms. Both Re–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Ce, two equivalent Re, and three B atoms. There is two shorter (1.83 Å) and one longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one B atom.

36 MATERIALS SCIENCE↗