Materials Data on Sr3LaCuRuO8 by Materials Project
Sr3LaRuCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 2.48–2.96 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 2.37–2.84 Å. In the third 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 2.51–2.91 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.98 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ru–O bond distances ranging from 1.95–2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 7–55°. In the second O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 7–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent La3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one La3+, and one Cu2+ atom to form distorted OSr4LaCu octahedra that share corners with seventeen OSr4LaCu octahedra, edges with six OSr3La2Cu octahedra, and faces with four OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cu2+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSr4LaCu octahedra, edges with four OSr4LaCu octahedra, and faces with four OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with sixteen OSr5Ru octahedra, edges with six OSr4LaCu octahedra, and faces with four OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 8–56°.
- 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:
- 1682046
- Report Number(s):
- mp-1173222
- Country of Publication:
- United States
- Language:
- English
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