Materials Data on Sr3BCNCl2 by Materials Project
Sr3BCNCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent C4-, one N3-, and three Cl1- atoms to form distorted SrC2NCl3 octahedra that share corners with three equivalent SrCN2Cl3 octahedra and edges with four SrC2NCl3 octahedra. The corner-sharing octahedra tilt angles range from 43–95°. Both Sr–C bond lengths are 2.73 Å. The Sr–N bond length is 2.54 Å. There are two shorter (3.01 Å) and one longer (3.24 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent C4- and four Cl1- atoms. Both Sr–C bond lengths are 2.82 Å. There are a spread of Sr–Cl bond distances ranging from 3.05–3.21 Å. In the third Sr2+ site, Sr2+ is bonded to one C4-, two equivalent N3-, and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCN2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 43–95°. The Sr–C bond length is 2.67 Å. Both Sr–N bond lengths are 2.63 Å. There are two shorter (3.10 Å) and one longer (3.16 Å) Sr–Cl bond lengths. B3+ is bonded in a linear geometry to one C4- and one N3- atom. The B–C bond length is 1.44 Å. The B–N bond length is 1.37 Å. C4- is bonded in a 1-coordinate geometry to five Sr2+ and one B3+ atom. N3- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Sr2+ atoms to form a mixture of distorted edge and corner-sharing ClSr5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Sr2+ atoms to form a mixture of distorted edge and corner-sharing ClSr5 trigonal bipyramids.
- 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:
- 1277878
- Report Number(s):
- mp-616577
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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