U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Nd2(BO3)3 by Materials Project
Abstract
Li3Nd2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.54 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.75 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-15362
- 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; Li3Nd2(BO3)3; B-Li-Nd-O
- OSTI Identifier:
- 1191143
- DOI:
- https://doi.org/10.17188/1191143
Citation Formats
The Materials Project. Materials Data on Li3Nd2(BO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191143.
The Materials Project. Materials Data on Li3Nd2(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1191143
The Materials Project. 2020.
"Materials Data on Li3Nd2(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1191143. https://www.osti.gov/servlets/purl/1191143. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1191143,
title = {Materials Data on Li3Nd2(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Nd2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.54 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.75 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Nd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom.},
doi = {10.17188/1191143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}