Materials Data on K3Mo4(P2O11)2 by Materials Project

Abstract

K3Mo4(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.71–3.04 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 2.76–3.21 Å. There are two inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 2.03–2.09 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.70–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo+5.25+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to two K1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom.