Materials Data on CuSO9 by Materials Project

doi:10.17188/1731838

Title: Materials Data on CuSO9 by Materials Project

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Abstract

CuSO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.53 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. S is bonded to four O atoms to form distorted SO4 trigonal pyramids that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.43–2.11 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one S and one Omore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1192919

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; CuSO9; Cu-O-S

OSTI Identifier:: 1731838

DOI:: https://doi.org/10.17188/1731838

Citation Formats


                    The Materials Project. Materials Data on CuSO9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1731838.

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                    The Materials Project. Materials Data on CuSO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731838

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                    The Materials Project. 2019.  
"Materials Data on CuSO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731838.  https://www.osti.gov/servlets/purl/1731838. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1731838,

  title        = {Materials Data on CuSO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuSO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.53 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. S is bonded to four O atoms to form distorted SO4 trigonal pyramids that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.43–2.11 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one S and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms.},

  doi          = {10.17188/1731838},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1731838

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