U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiZn2CrO4 by Materials Project
Abstract
LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Cr–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. There are five inequivalent O2- sites.more »
- Publication Date:
- Other Number(s):
- mp-1222371
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Li-O-Zn; LiZn2CrO4; crystal structure
- OSTI Identifier:
- 1740553
- DOI:
- https://doi.org/10.17188/1740553
Citation Formats
Materials Data on LiZn2CrO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740553.
Materials Data on LiZn2CrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1740553
2020.
"Materials Data on LiZn2CrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1740553. https://www.osti.gov/servlets/purl/1740553. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1740553,
title = {Materials Data on LiZn2CrO4 by Materials Project},
abstractNote = {LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Cr–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and four equivalent Zn2+ atoms to form OLiZn4Cr octahedra that share corners with six equivalent OLiZn4Cr octahedra and edges with twelve OLi2Zn2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Zn bond lengths are 2.22 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å. Both O–Zn bond lengths are 2.22 Å. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å.},
doi = {10.17188/1740553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}