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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

Publication Date:
Other Number(s):
mp-1228747
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba6La2Co4O15; Ba-Co-La-O
OSTI Identifier:
1752756
DOI:
https://doi.org/10.17188/1752756

Citation Formats

The Materials Project. Materials Data on Ba6La2Co4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752756.
The Materials Project. Materials Data on Ba6La2Co4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1752756
The Materials Project. 2020. "Materials Data on Ba6La2Co4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1752756. https://www.osti.gov/servlets/purl/1752756. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752756,
title = {Materials Data on Ba6La2Co4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {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 to 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.},
doi = {10.17188/1752756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}