Materials Data on LiIrO2 by Materials Project
Abstract
LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.22–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.23–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.14–2.45 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210909
- 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; LiIrO2; Ir-Li-O
- OSTI Identifier:
- 1705351
- DOI:
- https://doi.org/10.17188/1705351
Citation Formats
The Materials Project. Materials Data on LiIrO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705351.
The Materials Project. Materials Data on LiIrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1705351
The Materials Project. 2020.
"Materials Data on LiIrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1705351. https://www.osti.gov/servlets/purl/1705351. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705351,
title = {Materials Data on LiIrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.22–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.23–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.14–2.45 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ir–O bond lengths. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are three shorter (2.09 Å) and three longer (2.10 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.},
doi = {10.17188/1705351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}