Materials Data on Mo2P4O15 by Materials Project
Mo2P4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.18 Å. In the second Mo5+ site, Mo5+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.10 Å. There are four 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 MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.60–1.71 Å. In the fourth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.71 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom.