Materials Data on BiC3O10 by Materials Project

doi:10.17188/1759485

Title: Materials Data on BiC3O10 by Materials Project

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Abstract

(C3BiO7)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one C3BiO7 framework. In the C3BiO7 framework, there are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1229017

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; BiC3O10; Bi-C-O

OSTI Identifier:: 1759485

DOI:: https://doi.org/10.17188/1759485

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                    The Materials Project. Materials Data on BiC3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759485.

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                    The Materials Project. Materials Data on BiC3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759485

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                    The Materials Project. 2020.  
"Materials Data on BiC3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759485.  https://www.osti.gov/servlets/purl/1759485. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759485,

  title        = {Materials Data on BiC3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C3BiO7)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one C3BiO7 framework. In the C3BiO7 framework, there are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.78 Å. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the ninth O site, O is bonded in a single-bond geometry to one Bi atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eighteenth O site, O is bonded in a single-bond geometry to one C and one Bi atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one O atom.},

  doi          = {10.17188/1759485},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1759485

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