Materials Data on W17O47 by Materials Project

Abstract

W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.18 Å. In the second W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the fifth W+5.53+ site, W+5.53+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixth W+5.53+ site, W+5.53+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.03 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W+5.53+ and three O2- atoms. There is one shorter (1.43 Å) and two longer (1.97 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one W+5.53+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms.