U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbLi2Fe2(BO3)3 by Materials Project
Abstract
RbLi2Fe2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent FeO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.05–3.52 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distancesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-770709
- 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; RbLi2Fe2(BO3)3; B-Fe-Li-O-Rb
- OSTI Identifier:
- 1300037
- DOI:
- https://doi.org/10.17188/1300037
Citation Formats
The Materials Project. Materials Data on RbLi2Fe2(BO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300037.
The Materials Project. Materials Data on RbLi2Fe2(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1300037
The Materials Project. 2020.
"Materials Data on RbLi2Fe2(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1300037. https://www.osti.gov/servlets/purl/1300037. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1300037,
title = {Materials Data on RbLi2Fe2(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbLi2Fe2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent FeO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.05–3.52 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.},
doi = {10.17188/1300037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}