Materials Data on La2H22S6N6O23 by Materials Project

doi:10.17188/1291364

Title: Materials Data on La2H22S6N6O23 by Materials Project

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Abstract

(LaN3H10S3O11)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two LaN3H10S3O11 sheets oriented in the (1, 0, 0) direction. In each LaN3H10S3O11 sheet, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.64 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-759211

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; La2H22S6N6O23; H-La-N-O-S

OSTI Identifier:: 1291364

DOI:: https://doi.org/10.17188/1291364

Citation Formats


                    The Materials Project. Materials Data on La2H22S6N6O23 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291364.

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                    The Materials Project. Materials Data on La2H22S6N6O23 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291364

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                    The Materials Project. 2020.  
"Materials Data on La2H22S6N6O23 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291364.  https://www.osti.gov/servlets/purl/1291364. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1291364,

  title        = {Materials Data on La2H22S6N6O23 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(LaN3H10S3O11)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two LaN3H10S3O11 sheets oriented in the (1, 0, 0) direction. In each LaN3H10S3O11 sheet, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.64 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.47 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.},

  doi          = {10.17188/1291364},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1291364

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