Materials Data on Cu3AsO7 by Materials Project

Cu3AsO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu3AsO7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.97 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom.