Materials Data on V6H2Pb4Se3O26 by Materials Project
Abstract
V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first 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 1.66–2.01 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 1.66–2.11 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.99 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the fifth 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 1.65–2.00 Å. In the sixth 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 1.65–2.08 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196385
- 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; V6H2Pb4Se3O26; H-O-Pb-Se-V
- OSTI Identifier:
- 1711069
- DOI:
- https://doi.org/10.17188/1711069
Citation Formats
The Materials Project. Materials Data on V6H2Pb4Se3O26 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711069.
The Materials Project. Materials Data on V6H2Pb4Se3O26 by Materials Project. United States. doi:https://doi.org/10.17188/1711069
The Materials Project. 2020.
"Materials Data on V6H2Pb4Se3O26 by Materials Project". United States. doi:https://doi.org/10.17188/1711069. https://www.osti.gov/servlets/purl/1711069. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711069,
title = {Materials Data on V6H2Pb4Se3O26 by Materials Project},
author = {The Materials Project},
abstractNote = {V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first 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 1.66–2.01 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 1.66–2.11 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.99 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the fifth 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 1.65–2.00 Å. In the sixth 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 1.65–2.08 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.83 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.07 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.92 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.94 Å. There are two 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 0.98 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. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.50+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.},
doi = {10.17188/1711069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}