Materials Data on Cu3Ag2P2O9 by Materials Project

Abstract

Ag2Cu3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.05 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the fourth Cu2+ site, Cu2+ 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 1.95–2.00 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and corners with three CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.96 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom.