Materials Data on Re2H6PbC(NO5)2 by Materials Project

doi:10.17188/1302462

Title: Materials Data on Re2H6PbC(NO5)2 by Materials Project

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Abstract

Re2PbCH6(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2PbCH6(NO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.36 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.07 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-774283

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; Re2H6PbC(NO5)2; C-H-N-O-Pb-Re

OSTI Identifier:: 1302462

DOI:: https://doi.org/10.17188/1302462

Citation Formats


                    The Materials Project. Materials Data on Re2H6PbC(NO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302462.

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                    The Materials Project. Materials Data on Re2H6PbC(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302462

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                    The Materials Project. 2020.  
"Materials Data on Re2H6PbC(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302462.  https://www.osti.gov/servlets/purl/1302462. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1302462,

  title        = {Materials Data on Re2H6PbC(NO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re2PbCH6(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2PbCH6(NO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.36 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.07 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Re7+ and one Pb2+ atom.},

  doi          = {10.17188/1302462},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1302462

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