Materials Data on Sr2La2Mg(RuO4)3 by Materials Project
Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.04 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Ru4+ 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:
- 1285602
- Report Number(s):
- mp-703283
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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