Materials Data on CsUTe6 by Materials Project

Abstract

CsUTe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.20 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.23 Å. In the second U5+ site, U5+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are nine inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two U5+, and two Te1- atoms. There are one shorter (2.94 Å) and one longer (3.16 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and three Te1- atoms. The Te–Te bond length is 2.97 Å. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.03 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Cs1+, two U5+, and two Te1- atoms. There are one shorter (2.92 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fifth Te1- site, Te1- is bonded in a 4-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.01 Å. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two U5+, and two Te1- atoms. In the eighth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Cs1+, one U5+, and two equivalent Te1- atoms. In the ninth Te1- site, Te1- is bonded in a 1-coordinate geometry to one U5+ and three Te1- atoms.