Materials Data on CeU(Pt4Au)2 by Materials Project

Abstract

UCe(Pt4Au)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of U–Pt bond distances ranging from 3.12–3.14 Å. Ce3+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.14–3.16 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to one U6+, two equivalent Ce3+, six Pt2-, and three Au+3.50+ atoms to form PtCe2UPt6Au3 cuboctahedra that share corners with eighteen PtU3Pt6Au3 cuboctahedra, edges with six PtCe2UPt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.66–2.69 Å. There are two shorter (3.13 Å) and one longer (3.16 Å) Pt–Au bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent U6+, one Ce3+, six Pt2-, and three Au+3.50+ atoms to form PtCeU2Pt6Au3 cuboctahedra that share corners with eighteen PtU3Pt6Au3 cuboctahedra, edges with six PtCe2UPt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.66–2.70 Å. There are one shorter (3.11 Å) and two longer (3.14 Å) Pt–Au bond lengths. In the third Pt2- site, Pt2- is bonded to three equivalent U6+, six Pt2-, and three equivalent Au+3.50+ atoms to form PtU3Pt6Au3 cuboctahedra that share corners with eighteen PtCe3Pt6Au3 cuboctahedra, edges with six equivalent PtU3Pt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. All Pt–Au bond lengths are 3.14 Å. In the fourth Pt2- site, Pt2- is bonded to three equivalent Ce3+, six Pt2-, and three equivalent Au+3.50+ atoms to form PtCe3Pt6Au3 cuboctahedra that share corners with eighteen PtU3Pt6Au3 cuboctahedra, edges with six equivalent PtCe3Pt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. All Pt–Au bond lengths are 3.14 Å. There are two inequivalent Au+3.50+ sites. In the first Au+3.50+ site, Au+3.50+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. In the second Au+3.50+ site, Au+3.50+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms.