Materials Data on CeBPt4 by Materials Project

Abstract

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.