Materials Data on U2Te2PO by Materials Project

Abstract

UPTeUOTe crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two UOTe sheets oriented in the (0, 1, 0) direction and two UPTe sheets oriented in the (0, 1, 0) direction. In each UOTe sheet, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. There are a spread of U–Te bond distances ranging from 3.22–3.24 Å. There are one shorter (2.31 Å) and three longer (2.32 Å) U–O bond lengths. Te2- is bonded in a 4-coordinate geometry to four equivalent U+4.50+ atoms. O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In each UPTe sheet, U+4.50+ is bonded in a 8-coordinate geometry to four P3- and four equivalent Te2- atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) U–P bond lengths. There are one shorter (3.11 Å) and three longer (3.12 Å) U–Te bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted square co-planar geometry to four equivalent U+4.50+ atoms. In the second P3- site, P3- is bonded in a distorted square co-planar geometry to four equivalent U+4.50+ atoms. Te2- is bonded in a 4-coordinate geometry to four equivalent U+4.50+ atoms.