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DOE OSTI2020

Materials Data on CeBPt2 by Materials Project

CePt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of corner, edge, and face-sharing CeB4Pt8 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.13 Å) Ce–Pt bond lengths. All Ce–B bond lengths are 3.05 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.12 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeBPt4 by Materials Project

CePt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Ce–Pt bond lengths are 3.15 Å. All Ce–B bond lengths are 3.16 Å. In the second Ce3+ site, Ce3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Ce–Pt bond lengths are 3.16 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Ce3+ and nine Pt atoms. There are six shorter (2.81 Å) and three longer (3.16 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in a distorted L-shaped geometry to two equivalent Ce3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.21 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeBPt3 by Materials Project

CePt3B is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 2.91–3.43 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+ and two equivalent B3+ atoms. Both Pt–B bond lengths are 2.24 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one B3+ atom. The Pt–B bond length is 2.13 Å. B3+ is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗