Materials Data on SnH16C4(NO4)3 by Materials Project

doi:10.17188/1316740

Title: Materials Data on SnH16C4(NO4)3 by Materials Project

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Abstract

SnC4H8(NO5)2NH4(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules, eight water molecules, and four SnC4H8(NO5)2 clusters. In each SnC4H8(NO5)2 cluster, Sn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.97–2.30 Å. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ 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+3.75+ site, C+3.75+ 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+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ 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 two inequivalent N3- sites. In the first N3- site, N3- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-985670

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; SnH16C4(NO4)3; C-H-N-O-Sn

OSTI Identifier:: 1316740

DOI:: https://doi.org/10.17188/1316740

Citation Formats


                    The Materials Project. Materials Data on SnH16C4(NO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316740.

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                    The Materials Project. Materials Data on SnH16C4(NO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316740

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                    The Materials Project. 2020.  
"Materials Data on SnH16C4(NO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316740.  https://www.osti.gov/servlets/purl/1316740. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1316740,

  title        = {Materials Data on SnH16C4(NO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnC4H8(NO5)2NH4(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules, eight water molecules, and four SnC4H8(NO5)2 clusters. In each SnC4H8(NO5)2 cluster, Sn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.97–2.30 Å. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ 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+3.75+ site, C+3.75+ 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+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ 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 two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are eight 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 N3- and one O2- atom. The H–O bond length is 1.72 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 N3- atom. 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. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.63 Å. In the eighth 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 C+3.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom.},

  doi          = {10.17188/1316740},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1316740

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