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Materials Data on VPH5NO6 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1288115· OSTI ID:1288115
VPHO6NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four ammonium molecules and one VPHO6 sheet oriented in the (0, 1, 0) direction. In the VPHO6 sheet, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ 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:
1288115
Report Number(s):
mp-743872
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
H-N-O-P-V
VPH5NO6
crystal structure