Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695786· OSTI ID:1695786

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 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 2.47–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.62 Å. There are three 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 23–28°. There are a spread of Ru–O bond distances ranging from 2.03–2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom.

• 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: 1695786
• Report Number(s): mp-1218729
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg-O-Ru-Sr
Sr2La2Mg(RuO4)3
crystal structure