Materials Data on V3(PO10)2 by Materials Project

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

DOI:https://doi.org/10.17188/1700066· OSTI ID:1700066

V3(PO8)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one V3(PO8)2 framework. In the V3(PO8)2 framework, there are two inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.83 Å) and two longer (2.00 Å) V–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a linear geometry to one V and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a single-bond geometry to one V 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: 1700066
• Report Number(s): mp-1201567
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-V
V3(PO10)2
crystal structure