Materials Data on SrLa3CoNiO8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1705111· OSTI ID:1705111

SrLa3CoNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.41–2.80 Å. There are three inequivalent La3+ sites. In the first 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 2.33–2.79 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 2.35–2.80 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 2.33–2.78 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.91–2.31 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.98–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co3+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni2+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3CoNi octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3CoNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni2+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3CoNi octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3CoNi octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Co3+ atom to form distorted OSr2La3Co octahedra that share corners with sixteen OSrLa3CoNi octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3CoNi octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, one Co3+, and one Ni2+ atom to form distorted OSrLa3CoNi octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3CoNi octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.

• 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: 1705111
• Report Number(s): mp-1218258
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-La-Ni-O-Sr
SrLa3CoNiO8
crystal structure