U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4V5(Si2O11)2 by Materials Project
Abstract
La4V5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.74 Å. There are four inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (1.98 Å) and four longer (2.12 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt anglesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-19030
- 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; La4V5(Si2O11)2; La-O-Si-V
- OSTI Identifier:
- 1193816
- DOI:
- https://doi.org/10.17188/1193816
Citation Formats
The Materials Project. Materials Data on La4V5(Si2O11)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193816.
The Materials Project. Materials Data on La4V5(Si2O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193816
The Materials Project. 2020.
"Materials Data on La4V5(Si2O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193816. https://www.osti.gov/servlets/purl/1193816. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1193816,
title = {Materials Data on La4V5(Si2O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La4V5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.74 Å. There are four inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (1.98 Å) and four longer (2.12 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.02 Å) and four longer (2.06 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one V+3.20+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three V+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three V+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two V+3.20+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one V+3.20+, and one Si4+ atom.},
doi = {10.17188/1193816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Apr 24 00:00:00 EDT 2020},
month = {Fri Apr 24 00:00:00 EDT 2020}
}