Title: Materials Data on RbMgV5(H8O11)2 by Materials Project

Abstract

RbMgV5(H8O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.10 Å. Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.12 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ 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 1.67–2.06 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.33 Å. In the fourth V5+ site, V5+ is bonded to one H1+ and four O2- atoms to form distorted corner-sharing VHO4 trigonal bipyramids. The V–H bond length is 1.69 Å. There are a spread of V–O bond distances ranging from 1.79–1.96 Å. In the fifth V5+ site, V5+ ismore » bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.29 Å. There are sixteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 0.99 Å. In the thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one V5+ atom. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three H1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-05-30

Other Number(s):

mp-744816

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; RbMgV5(H8O11)2; H-Mg-O-Rb-V

OSTI Identifier:

1288331

DOI:

https://doi.org/10.17188/1288331