DOI: 10.17188/1666824
title: Materials Data on Mo8P6O49 by Materials Project

description: (Mo4P3O20)4(O2)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Mo4P3O20 framework. In the Mo4P3O20 framework, there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.68–1.97 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–1.97 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom.