Materials Data on Mo3P2PbO14 by Materials Project

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

DOI:https://doi.org/10.17188/1715378· OSTI ID:1715378

Mo3PbP2O14 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.45 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted MoO6 octahedra 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 1.73–2.32 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mo–O bond distances ranging from 1.76–2.04 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.92 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 a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. 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 two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.33+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.33+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo+5.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.33+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.33+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.33+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.33+, one Pb2+, and one P5+ 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: 1715378
• Report Number(s): mp-1200601
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-P-Pb
Mo3P2PbO14
crystal structure