Materials Data on BaAl2C2O11 by Materials Project

doi:10.17188/1752943

Title: Materials Data on BaAl2C2O11 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1195111

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; 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.

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                    The Materials Project. Materials Data on BaAl2C2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752943

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                    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

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@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         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1752943

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