Materials Data on Na4MgV10(H11O13)4 by Materials Project
Abstract
(Na2V5(H2O3)7)2Mg(H2O)6(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one magnesium;hexahydrate molecule; two water molecules; two water molecules; and one Na2V5(H2O3)7 sheet oriented in the (1, -1, 0) direction. In the Na2V5(H2O3)7 sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.45 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the third V site, Vmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221556
- 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; Na4MgV10(H11O13)4; H-Mg-Na-O-V
- OSTI Identifier:
- 1692631
- DOI:
- https://doi.org/10.17188/1692631
Citation Formats
The Materials Project. Materials Data on Na4MgV10(H11O13)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1692631.
The Materials Project. Materials Data on Na4MgV10(H11O13)4 by Materials Project. United States. doi:https://doi.org/10.17188/1692631
The Materials Project. 2020.
"Materials Data on Na4MgV10(H11O13)4 by Materials Project". United States. doi:https://doi.org/10.17188/1692631. https://www.osti.gov/servlets/purl/1692631. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1692631,
title = {Materials Data on Na4MgV10(H11O13)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(Na2V5(H2O3)7)2Mg(H2O)6(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one magnesium;hexahydrate molecule; two water molecules; two water molecules; and one Na2V5(H2O3)7 sheet oriented in the (1, -1, 0) direction. In the Na2V5(H2O3)7 sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.45 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.36 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a water-like geometry to two V atoms. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifteenth O site, O is bonded in a water-like geometry to two V atoms. In the sixteenth O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one V atom.},
doi = {10.17188/1692631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}