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Materials Data on Y3VH3O8 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1715779· OSTI ID:1715779
Y3VH3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.49 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.97 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OY3V tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OY3V tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ 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:
1715779
Report Number(s):
mp-1192654
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
H-O-V-Y
Y3VH3O8
crystal structure