Materials Data on Sr3La3Mn3RuO14 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696345· OSTI ID:1696345

Sr3La3Mn3RuO14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.84 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 2.43–2.84 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent RuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.02 Å) and two longer (2.14 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ru–O bond distances ranging from 1.95–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn+2.33+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded to one Sr2+, four La3+, and one Mn+2.33+ atom to form distorted OSrLa4Mn octahedra that share corners with four equivalent OSrLa4Mn octahedra and edges with four OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 13–15°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Mn+2.33+ atom. In the fifth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru6+ atom to form distorted OSr4LaRu octahedra that share corners with four equivalent OSr4LaRu octahedra and edges with six OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the sixth O2- site, O2- is bonded to four Sr2+, one La3+, and one Mn+2.33+ atom to form distorted OSr4LaMn octahedra that share corners with four equivalent OSr4LaMn octahedra and edges with six OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 18–19°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, one Mn+2.33+, and one Ru6+ 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: 1696345
• Report Number(s): mp-1218547
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mn-O-Ru-Sr
Sr3La3Mn3RuO14
crystal structure