Materials Data on Sr2GdMnCrO7 by Materials Project
GdSr2MnCrO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, faces with four equivalent GdO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.54–2.73 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent CrO6 octahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Cr–O bond distances ranging from 1.94–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.88–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded to five Sr2+ and one Cr5+ atom to form distorted OSr5Cr octahedra that share corners with four equivalent OSr5Cr octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+, one Cr5+, and one Mn2+ 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:
- 1699960
- Report Number(s):
- mp-1218815
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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