Materials Data on SrCuH3ClO3 by Materials Project

doi:10.17188/1740487

Title: Materials Data on SrCuH3ClO3 by Materials Project

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Abstract

SrCu(OH)3Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.66 Å. There are a spread of Sr–Cl bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1194841

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; SrCuH3ClO3; Cl-Cu-H-O-Sr

OSTI Identifier:: 1740487

DOI:: https://doi.org/10.17188/1740487

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                    The Materials Project. Materials Data on SrCuH3ClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740487.

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                    The Materials Project. Materials Data on SrCuH3ClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740487

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                    The Materials Project. 2020.  
"Materials Data on SrCuH3ClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740487.  https://www.osti.gov/servlets/purl/1740487. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740487,

  title        = {Materials Data on SrCuH3ClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCu(OH)3Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.66 Å. There are a spread of Sr–Cl bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Cu2+, and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ atoms.},

  doi          = {10.17188/1740487},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740487

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