Materials Data on K4W11O35 by Materials Project

Abstract

K4W11O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.43 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.11 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. There are eleven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.77–2.23 Å. In the second W6+ site, W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.25 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–O bond distances ranging from 1.76–1.88 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.77–2.25 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with two equivalent WO7 pentagonal bipyramids, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. In the seventh W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. In the eighth W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of W–O bond distances ranging from 1.99–2.17 Å. In the ninth W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.15 Å. In the tenth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.41 Å. In the eleventh W6+ site, W6+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.86–2.17 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one K1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one W6+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. The O–O bond length is 1.46 Å. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms.