U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdB2HF10 by Materials Project
Abstract
NdB2HF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.24–2.59 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.37–1.44 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.48 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nd3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry tomore »
- Publication Date:
- Other Number(s):
- mp-977417
- 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; B-F-H-Nd; NdB2HF10; crystal structure
- OSTI Identifier:
- 1315726
- DOI:
- https://doi.org/10.17188/1315726
Citation Formats
Materials Data on NdB2HF10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1315726.
Materials Data on NdB2HF10 by Materials Project. United States. doi:https://doi.org/10.17188/1315726
2020.
"Materials Data on NdB2HF10 by Materials Project". United States. doi:https://doi.org/10.17188/1315726. https://www.osti.gov/servlets/purl/1315726. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1315726,
title = {Materials Data on NdB2HF10 by Materials Project},
abstractNote = {NdB2HF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.24–2.59 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.37–1.44 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.48 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nd3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nd3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nd3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nd3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Nd3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Nd3+ atoms.},
doi = {10.17188/1315726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}