Materials Data on Mo4P9O32 by Materials Project
Mo4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Mo+4.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All P–O bond lengths are 1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+4.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom.