Materials Data on Mo8P6O49 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1714246· OSTI ID:1714246

(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 in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.66 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 and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.69–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with two PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. In the fourth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with two PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.14 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 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 a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. 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 2-coordinate geometry to three Mo atoms. In the sixth O site, O is bonded in a distorted 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 bent 150 degrees geometry to two Mo atoms. 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 1-coordinate geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1714246
• Report Number(s): mp-1204189
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-P
Mo8P6O49
crystal structure