Materials Data on Ba2UTiTe7 by Materials Project

Abstract

Ba2UTiTe7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.57–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.81 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.13–3.29 Å. Ti4+ is bonded to six Te2- atoms to form face-sharing TiTe6 octahedra. There are two shorter (2.84 Å) and four longer (2.85 Å) Ti–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Ti4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded to two Ba2+, two equivalent U6+, and two equivalent Ti4+ atoms to form distorted corner-sharing TeBa2U2Ti2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.06 Å) and one longer (3.12 Å) Te–Te bond lengths.