Materials Data on NdB2HF10 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1315726
- Report Number(s):
- mp-977417
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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