Materials Data on K4MoO5 by Materials Project

Abstract

K4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first 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 2.57–2.83 Å. In the second 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 2.60–2.85 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one MoO5 trigonal bipyramid and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.83 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.91 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.05 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the ninth 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 2.68–3.27 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.15 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. In the twelfth 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 2.69–3.35 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. There are a spread of Mo–O bond distances ranging from 1.85–1.96 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra and edges with two equivalent KO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.86–1.96 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, a cornercorner with one KO5 square pyramid, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.85–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to six K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom.