DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na3V3H6O7 by Materials Project

Abstract

Na3V3H6O7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 2.17 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Na–O bond lengths are 2.20 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.93 Å) V–O bond length. In the second V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. In the third V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.76 Å) andmore » one longer (1.95 Å) V–O bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and one V+2.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H+0.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1212544
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3V3H6O7; H-Na-O-V
OSTI Identifier:
1655954
DOI:
https://doi.org/10.17188/1655954

Citation Formats

The Materials Project. Materials Data on Na3V3H6O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655954.
The Materials Project. Materials Data on Na3V3H6O7 by Materials Project. United States. doi:https://doi.org/10.17188/1655954
The Materials Project. 2019. "Materials Data on Na3V3H6O7 by Materials Project". United States. doi:https://doi.org/10.17188/1655954. https://www.osti.gov/servlets/purl/1655954. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655954,
title = {Materials Data on Na3V3H6O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3V3H6O7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 2.17 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Na–O bond lengths are 2.20 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.93 Å) V–O bond length. In the second V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. In the third V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.95 Å) V–O bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and one V+2.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H+0.67+ atoms.},
doi = {10.17188/1655954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}