Materials Data on Sr2La2CrNiO8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746410· OSTI ID:1746410

Sr2La2CrNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two 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 2.46–2.76 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 2.42–2.77 Å. There are two 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 2.31–2.78 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 2.40–2.79 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–O bond distances ranging from 1.97–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ni–O bond distances ranging from 1.92–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Cr4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second 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 OSr2La3Ni octahedra, edges with eight OSr3La2Cr octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cr4+ atom to form distorted OSr3La2Cr octahedra that share corners with seventeen OSr3La2Cr octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cr4+ atom to form distorted OSr2La3Cr octahedra that share corners with seventeen OSr3La2Cr octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni2+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La3Ni octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

• 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: 1746410
• Report Number(s): mp-1218698
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-Ni-O-Sr
Sr2La2CrNiO8
crystal structure