Materials Data on Ba2UCrTe7 by Materials Project

Abstract

Ba2UCrTe7 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 3.55–3.76 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 3.58–3.75 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.29 Å. Cr4+ is bonded to six Te2- atoms to form face-sharing CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.79–2.84 Å. 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 Cr4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Cr4+ atoms. In the third Te2- site, Te2- is bonded to two Ba2+, two equivalent U6+, and two equivalent Cr4+ atoms to form distorted corner-sharing TeBa2U2Cr2 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 (3.13 Å) Te–Te bond lengths. In the fifth 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 (3.14 Å) Te–Te bond lengths.