Materials Data on Ba4Nd7Si12BN27 by Materials Project
Ba4Nd7BSi12N27 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.96- atoms. There are a spread of Ba–N bond distances ranging from 2.93–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N+2.96- atoms. There are six shorter (3.20 Å) and six longer (3.22 Å) Ba–N bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Nd–N bond distances ranging from 2.45–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Nd–N bond distances ranging from 2.34–2.97 Å. In the third Nd3+ site, Nd3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All Nd–N bond lengths are 2.41 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All B–N bond lengths are 1.47 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. In the third Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. There are seven inequivalent N+2.96- sites. In the first N+2.96- site, N+2.96- is bonded in a 5-coordinate geometry to three Nd3+ and two Si4+ atoms. In the second N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Si4+ atoms. In the third N+2.96- site, N+2.96- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth N+2.96- site, N+2.96- is bonded in a distorted bent 150 degrees geometry to one Ba2+, two equivalent Nd3+, and two Si4+ atoms. In the fifth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two Ba2+, two Nd3+, and two Si4+ atoms. In the sixth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nd3+, and two equivalent Si4+ atoms. In the seventh N+2.96- site, N+2.96- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one B3+ 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:
- 1284858
- Report Number(s):
- mp-695553
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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