Materials Data on SrTaNO2 by Materials Project
SrTaO2N crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.77–3.12 Å. There are a spread of Sr–O bond distances ranging from 2.70–3.23 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra, faces with two equivalent SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.69–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There is one shorter (1.96 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There is one shorter (1.96 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ 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:
- 1290032
- Report Number(s):
- mp-755488
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on SrTaNO2 by Materials Project
Materials Data on SrTaNO2 by Materials Project