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Title: Materials Data on Ba4Ce2O7 by Materials Project

Abstract

Ba4Ce2O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.26 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 square pyramids. There are a spread of Ce–O bond distances ranging from 2.21–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ce3+ atom to form distorted OBa5Ce octahedra that share corners with eight OBa5Ce octahedra, corners with three equivalent OBa2Ce2 tetrahedra, edges with eight equivalent OBa5Ce octahedra, edges with two equivalent OBa2Ce2 tetrahedra, and a faceface with one OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa4Ce2 octahedra that share corners with twelve equivalent OBa5Ce octahedra, corners with four equivalent OBa2Ce2 tetrahedra, edges with two equivalent OBa2Ce2 tetrahedra, and faces with four equivalent OBa5Ce octahedra. The corner-sharing octahedra tilt angles range from 40–62°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ce3+more » atoms to form distorted OBa2Ce2 tetrahedra that share corners with eight OBa5Ce octahedra, corners with two equivalent OBa2Ce2 tetrahedra, and edges with five OBa5Ce octahedra. The corner-sharing octahedra tilt angles range from 18–75°.« less

Authors:
Publication Date:
Other Number(s):
mp-770465
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; Ba4Ce2O7; Ba-Ce-O
OSTI Identifier:
1282163
DOI:
https://doi.org/10.17188/1282163

Citation Formats

The Materials Project. Materials Data on Ba4Ce2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282163.
The Materials Project. Materials Data on Ba4Ce2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1282163
The Materials Project. 2020. "Materials Data on Ba4Ce2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1282163. https://www.osti.gov/servlets/purl/1282163. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282163,
title = {Materials Data on Ba4Ce2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ce2O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.26 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 square pyramids. There are a spread of Ce–O bond distances ranging from 2.21–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ce3+ atom to form distorted OBa5Ce octahedra that share corners with eight OBa5Ce octahedra, corners with three equivalent OBa2Ce2 tetrahedra, edges with eight equivalent OBa5Ce octahedra, edges with two equivalent OBa2Ce2 tetrahedra, and a faceface with one OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa4Ce2 octahedra that share corners with twelve equivalent OBa5Ce octahedra, corners with four equivalent OBa2Ce2 tetrahedra, edges with two equivalent OBa2Ce2 tetrahedra, and faces with four equivalent OBa5Ce octahedra. The corner-sharing octahedra tilt angles range from 40–62°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa2Ce2 tetrahedra that share corners with eight OBa5Ce octahedra, corners with two equivalent OBa2Ce2 tetrahedra, and edges with five OBa5Ce octahedra. The corner-sharing octahedra tilt angles range from 18–75°.},
doi = {10.17188/1282163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}