Materials Data on Li3CuAsCO7 by Materials Project

Abstract

Li3CuCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.50 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one As5+ atom to form corner-sharing OLi2CuAs tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one As5+ atom.