Materials Data on Sr2Nd(FeO3)3 by Materials Project
Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1752587
- Report Number(s):
- mp-1218798
- Country of Publication:
- United States
- Language:
- English
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