DOE OSTI2020
UPTe crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one UPTe sheet oriented in the (0, 0, 1) direction. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to four P3- and three equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing UTe3P4 pentagonal bipyramids. There are a spread of U–P bond distances ranging from 2.75–2.79 Å. There are a spread of U–Te bond distances ranging from 3.06–3.10 Å. In the second U5+ site, U5+ is bonded to four P3- and three equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing UTe3P4 pentagonal bipyramids. There are a spread of U–P bond distances ranging from 2.76–2.79 Å. There are one shorter (3.07 Å) and two longer (3.08 Å) U–Te bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four U5+ and two equivalent P3- atoms. There are one shorter (2.34 Å) and one longer (2.57 Å) P–P bond lengths. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four U5+ and two equivalent P3- atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent U5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent U5+ atoms.