Materials Data on Sr2ScFeAsO3 by Materials Project
Sr2ScFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.34 Å. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.93 Å. Sc3+ is bonded to one As3- and five O2- atoms to form ScAsO5 square pyramids that share corners with four equivalent ScAsO5 square pyramids and corners with four equivalent FeAs4 tetrahedra. The Sc–As bond length is 3.49 Å. There are one shorter (2.00 Å) and four longer (2.09 Å) Sc–O bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent ScAsO5 square pyramids, corners with four equivalent FeAs4 tetrahedra, and edges with four equivalent FeAs4 tetrahedra. All Fe–As bond lengths are 2.62 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, one Sc3+, and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.
- 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:
- 1654073
- Report Number(s):
- mp-1105960
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Sr2VFeAsO3 by Materials Project
Materials Data on FeCoAs by Materials Project