Title: Materials Data on Ba6La2Co4O15 by Materials Project

Abstract

Ba6La2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry tomore » ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.71 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–65°. There is two shorter (1.81 Å) and two longer (1.92 Å) Co–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, two equivalent La3+, and one Co3+ atom to form distorted OBa3La2Co octahedra that share corners with two equivalent OBa3La2Co octahedra and a faceface with one OBa4LaCo octahedra. The corner-sharing octahedral tilt angles are 33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the third O2- site, O2- is bonded to four Ba2+, one La3+, and one Co3+ atom to form distorted face-sharing OBa4LaCo octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1228747

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; Ba6La2Co4O15; Ba-Co-La-O

OSTI Identifier:

1752756

DOI:

https://doi.org/10.17188/1752756