Materials Data on U2TeSeS2 by Materials Project

Abstract

U2TeSeS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to two equivalent Te2-, two equivalent Se2-, and four equivalent S2- atoms. Both U–Te bond lengths are 3.05 Å. There are one shorter (3.06 Å) and one longer (3.31 Å) U–Se bond lengths. There are two shorter (2.67 Å) and two longer (2.76 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded in a 6-coordinate geometry to two equivalent Te2-, two equivalent Se2-, and four equivalent S2- atoms. There are one shorter (3.31 Å) and one longer (3.39 Å) U–Te bond lengths. Both U–Se bond lengths are 2.87 Å. There are two shorter (2.74 Å) and two longer (2.78 Å) U–S bond lengths. Te2- is bonded in a 2-coordinate geometry to four U4+ and five S2- atoms. There are a spread of Te–S bond distances ranging from 3.35–3.48 Å. Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent U4+ and four equivalent Te2- atoms. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent U4+ and one Te2- atom.