U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Li14Tb3O14 by Materials Project
Abstract
Cs2Li14Tb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.59 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three TbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-8711
- 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; Cs2Li14Tb3O14; Cs-Li-O-Tb
- OSTI Identifier:
- 1312601
- DOI:
- https://doi.org/10.17188/1312601
Citation Formats
The Materials Project. Materials Data on Cs2Li14Tb3O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312601.
The Materials Project. Materials Data on Cs2Li14Tb3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1312601
The Materials Project. 2020.
"Materials Data on Cs2Li14Tb3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1312601. https://www.osti.gov/servlets/purl/1312601. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1312601,
title = {Materials Data on Cs2Li14Tb3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Li14Tb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.59 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three TbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.30 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.26–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cs1+, three Li1+, and two Tb4+ atoms to form distorted OCs2Li3Tb2 square pyramids that share a cornercorner with one OCs2Li3Tb2 square pyramid, edges with two equivalent OLi6Tb hexagonal pyramids, edges with three equivalent OCs2Li3Tb2 square pyramids, and a faceface with one OCs2Li3Tb2 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, four Li1+, and one Tb4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Li1+, and one Tb4+ atom. In the fourth O2- site, O2- is bonded to six Li1+ and one Tb4+ atom to form distorted OLi6Tb hexagonal pyramids that share a cornercorner with one OLi6Tb hexagonal pyramid, an edgeedge with one OLi6Tb hexagonal pyramid, and edges with four equivalent OCs2Li3Tb2 square pyramids.},
doi = {10.17188/1312601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}