Materials Data on Na7Cu4(AsO4)5 by Materials Project

Abstract

Na7Cu4(AsO4)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.97 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.19 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.80 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Cu2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom.