Title: Materials Data on La7SmNi6(AgO12)2 by Materials Project

Abstract

SmLa7Ni6(AgO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.62–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms tomore » form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.83 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.83 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.87 Å. There are two inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.85–1.97 Å. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.97–2.03 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ag–O bond distances ranging from 1.97–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ni+3.67+ atoms. In the third O2- site, O2- is bonded to four La3+ and two equivalent Ni+3.67+ atoms to form distorted corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ni+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Sm3+, three La3+, and two equivalent Ni+3.67+ atoms to form distorted corner-sharing OLa3SmNi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.67+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.67+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.67+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-1076723

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; La7SmNi6(AgO12)2; Ag-La-Ni-O-Sm

OSTI Identifier:

1475603

DOI:

https://doi.org/10.17188/1475603