Materials Data on Li2SbAsCO7 by Materials Project

Abstract

Li2CSbAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SbO5 square pyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one As5+ atom.