Materials Data on SrBNO by Materials Project
SrBNO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are two shorter (2.69 Å) and one longer (2.73 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.94 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both B–N bond lengths are 1.46 Å. The B–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Sr2+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two B3+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two B3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ 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:
- 1268085
- Report Number(s):
- mp-554759
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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