Materials Data on UCu4(SeO7)2 by Materials Project

Abstract

UCu4(SeO7)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.82 Å) and four longer (2.26 Å) U–O bond lengths. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.41 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.36 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.72 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.72 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.50+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.50+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three Cu+2.50+ atoms.