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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3Co11B4 by Materials Project

Ce3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.84 Å) and six longer (2.97 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.90 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.90 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCo4B by Materials Project

CeCo4B crystallizes in the hexagonal P6/mmm 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 twelve equivalent Co and six equivalent B atoms. All Ce–Co bond lengths are 2.89 Å. All Ce–B bond lengths are 2.88 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCo3B2 by Materials Project

CeCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ce–B bond lengths are 2.91 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and six equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co5B2 by Materials Project

Ce2Co5B2 crystallizes in the hexagonal P6_3/mmc 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 two Ce, twelve Co, and six B atoms. There are one shorter (3.03 Å) and one longer (3.10 Å) Ce–Ce bond lengths. There are six shorter (2.87 Å) and six longer (2.98 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.94 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. All Ce–Ce bond lengths are 3.04 Å. There are a spread of Ce–Co bond distances ranging from 2.90–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to five Ce, one Co, and two B atoms. The Co–Co bond length is 2.54 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce and four B atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form edge-sharing CoCe6Co6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Co2B)6 by Materials Project

CeCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ce–B bond lengths are 3.07 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗