Materials Data on Li2Ti3(BiO3)4 by Materials Project
Abstract
Li2Ti3(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.26 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.32 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-630234
- 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; Li2Ti3(BiO3)4; Bi-Li-O-Ti
- OSTI Identifier:
- 1278977
- DOI:
- https://doi.org/10.17188/1278977
Citation Formats
The Materials Project. Materials Data on Li2Ti3(BiO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278977.
The Materials Project. Materials Data on Li2Ti3(BiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1278977
The Materials Project. 2020.
"Materials Data on Li2Ti3(BiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1278977. https://www.osti.gov/servlets/purl/1278977. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278977,
title = {Materials Data on Li2Ti3(BiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ti3(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.26 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.32 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ti+3.33+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti+3.33+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ti+3.33+ and two equivalent Bi3+ atoms to form distorted edge-sharing OTi2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti+3.33+, and one Bi3+ atom.},
doi = {10.17188/1278977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}