Materials Data on BaSiO9 by Materials Project

doi:10.17188/1714893

Title: Materials Data on BaSiO9 by Materials Project

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Abstract

BaSiO9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.58 Å) and one longer (1.59 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.56–1.77 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Bamore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1182845

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; BaSiO9; Ba-O-Si

OSTI Identifier:: 1714893

DOI:: https://doi.org/10.17188/1714893

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                    The Materials Project. Materials Data on BaSiO9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1714893.

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                    The Materials Project. Materials Data on BaSiO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714893

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                    The Materials Project. 2019.  
"Materials Data on BaSiO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714893.  https://www.osti.gov/servlets/purl/1714893. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1714893,

  title        = {Materials Data on BaSiO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSiO9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.58 Å) and one longer (1.59 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.56–1.77 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.70 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.40 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Ba and one O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ba and two O atoms. The O–O bond length is 1.30 Å. In the twelfth O site, O is bonded in a linear geometry to two Ba atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the sixteenth O site, O is bonded in a T-shaped geometry to two Ba and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom.},

  doi          = {10.17188/1714893},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1714893

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