Title: Materials Data on V3(H3O5)2 by Materials Project

Abstract

V3(H3O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V3(H3O5)2 sheet oriented in the (1, 0, 0) direction. there are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.98 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner withmore » one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth 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 twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one V+4.67+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1179176

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; V3(H3O5)2; H-O-V

OSTI Identifier:

1651516

DOI:

https://doi.org/10.17188/1651516