Materials Data on V12Ag5O32 by Materials Project

Abstract

V12Ag5O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent V+4.92+ sites. In the first V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the second V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the third V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the fourth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.28 Å. In the fifth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.28 Å. In the sixth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.31 Å. In the seventh V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.40 Å. In the eighth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.37 Å. In the ninth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.41 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.54 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.45–2.55 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.53 Å. In the fourth 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 2.23–2.77 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V+4.92+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two equivalent Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two equivalent Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two Ag1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two equivalent Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two Ag1+ atoms.