Materials Data on CsVH12(C2O7)2 by Materials Project

doi:10.17188/1288158

Title: Materials Data on CsVH12(C2O7)2 by Materials Project

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Abstract

CsVH12(C2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four H1+ and ten O2- atoms. There are three shorter (3.38 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.23–3.55 Å. V5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.06 Å) V–O bond lengths. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is onemore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-743986

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; CsVH12(C2O7)2; C-Cs-H-O-V

OSTI Identifier:: 1288158

DOI:: https://doi.org/10.17188/1288158

Citation Formats


                    The Materials Project. Materials Data on CsVH12(C2O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1288158.

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                    The Materials Project. Materials Data on CsVH12(C2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288158

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                    The Materials Project. 2019.  
"Materials Data on CsVH12(C2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288158.  https://www.osti.gov/servlets/purl/1288158. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1288158,

  title        = {Materials Data on CsVH12(C2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsVH12(C2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four H1+ and ten O2- atoms. There are three shorter (3.38 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.23–3.55 Å. V5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.06 Å) V–O bond lengths. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two H1+ atoms.},

  doi          = {10.17188/1288158},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1288158

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