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

Title: Materials Data on MgV4(H4O7)2 by Materials Project

Abstract

MgV4(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. There are four 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In themore » 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1194238
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; MgV4(H4O7)2; H-Mg-O-V
OSTI Identifier:
1724793
DOI:
https://doi.org/10.17188/1724793

Citation Formats

The Materials Project. Materials Data on MgV4(H4O7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724793.
The Materials Project. Materials Data on MgV4(H4O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724793
The Materials Project. 2019. "Materials Data on MgV4(H4O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724793. https://www.osti.gov/servlets/purl/1724793. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1724793,
title = {Materials Data on MgV4(H4O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgV4(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. There are four 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1724793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}