Materials Data on Li3Nd2H6(N3O10)3 by Materials Project
Li3Nd2H6(N3O10)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.62–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.75 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom.
- 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:
- 1287588
- Report Number(s):
- mp-723059
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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