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

Title: Materials Data on Sr2Mg2V3O14 by Materials Project

Abstract

Sr2Mg2V3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.30 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are amore » spread of V–O bond distances ranging from 1.73–2.29 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr and two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one V atom. In the fifth O site, O is bonded in a T-shaped geometry to one Mg and two V atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and two V atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one V atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, two Mg, and one V atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-745021
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; Sr2Mg2V3O14; Mg-O-Sr-V
OSTI Identifier:
1288373
DOI:
https://doi.org/10.17188/1288373

Citation Formats

The Materials Project. Materials Data on Sr2Mg2V3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288373.
The Materials Project. Materials Data on Sr2Mg2V3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1288373
The Materials Project. 2020. "Materials Data on Sr2Mg2V3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1288373. https://www.osti.gov/servlets/purl/1288373. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288373,
title = {Materials Data on Sr2Mg2V3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Mg2V3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.30 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.73–2.29 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr and two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one V atom. In the fifth O site, O is bonded in a T-shaped geometry to one Mg and two V atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and two V atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one V atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, two Mg, and one V atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.},
doi = {10.17188/1288373},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}