Materials Data on Th2PNO by Materials Project

Abstract

Th2PNO crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent P3-, one N3-, and three equivalent O2- atoms. All Th–P bond lengths are 2.97 Å. The Th–N bond length is 2.37 Å. All Th–O bond lengths are 2.41 Å. In the second Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent P3-, three equivalent N3-, and one O2- atom. All Th–P bond lengths are 3.04 Å. All Th–N bond lengths are 2.43 Å. The Th–O bond length is 2.44 Å. P3- is bonded to six Th4+ atoms to form PTh6 octahedra that share corners with six equivalent NTh4 tetrahedra, corners with six equivalent OTh4 tetrahedra, edges with six equivalent PTh6 octahedra, edges with three equivalent NTh4 tetrahedra, and edges with three equivalent OTh4 tetrahedra. N3- is bonded to four Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent PTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent PTh6 octahedra, and edges with three equivalent OTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with six equivalent PTh6 octahedra, corners with six equivalent OTh4 tetrahedra, edges with three equivalent PTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°.