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Title: Materials Data on BaAl2C2O11 by Materials Project

Abstract

(BaAl2(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one BaAl2(CO5)2 framework. In the BaAl2(CO5)2 framework, Ba is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.16 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.96 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the third O site, O is bonded in a distortedmore » trigonal non-coplanar geometry to one Ba and two equivalent Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.51 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.« less

Publication Date:
Other Number(s):
mp-1195111
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; BaAl2C2O11; Al-Ba-C-O
OSTI Identifier:
1752943
DOI:
https://doi.org/10.17188/1752943

Citation Formats

The Materials Project. Materials Data on BaAl2C2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752943.
The Materials Project. Materials Data on BaAl2C2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1752943
The Materials Project. 2020. "Materials Data on BaAl2C2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1752943. https://www.osti.gov/servlets/purl/1752943. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752943,
title = {Materials Data on BaAl2C2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(BaAl2(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one BaAl2(CO5)2 framework. In the BaAl2(CO5)2 framework, Ba is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.16 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.96 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.51 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.},
doi = {10.17188/1752943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}