Materials Data on LiPH2S3N7 by Materials Project

doi:10.17188/1652496

Title: Materials Data on LiPH2S3N7 by Materials Project

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Abstract

LiN4PH2(NS)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiN4 clusters and one PH2(NS)3 cluster. In each LiN4 cluster, Li1+ is bonded in a rectangular see-saw-like geometry to four N+0.29- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.28 Å. There are four inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the second N+0.29- site, N+0.29- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the fourth N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the PH2(NS)3 cluster, P5+ is bonded in a 4-coordinate geometry to one N+0.29- and three S2- atoms. The P–N bond length is 1.63 Å. There are a spread of P–S bond distances ranging from 1.94–2.12 Å. There are three inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.29- site, N+0.29- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212315

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; LiPH2S3N7; H-Li-N-P-S

OSTI Identifier:: 1652496

DOI:: https://doi.org/10.17188/1652496

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                    The Materials Project. Materials Data on LiPH2S3N7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652496.

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                    The Materials Project. Materials Data on LiPH2S3N7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652496

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                    The Materials Project. 2019.  
"Materials Data on LiPH2S3N7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652496.  https://www.osti.gov/servlets/purl/1652496. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652496,

  title        = {Materials Data on LiPH2S3N7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiN4PH2(NS)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiN4 clusters and one PH2(NS)3 cluster. In each LiN4 cluster, Li1+ is bonded in a rectangular see-saw-like geometry to four N+0.29- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.28 Å. There are four inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the second N+0.29- site, N+0.29- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the fourth N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the PH2(NS)3 cluster, P5+ is bonded in a 4-coordinate geometry to one N+0.29- and three S2- atoms. The P–N bond length is 1.63 Å. There are a spread of P–S bond distances ranging from 1.94–2.12 Å. There are three inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.29- site, N+0.29- is bonded in a 1-coordinate geometry to one S2- atom. The N–S bond length is 3.27 Å. In the third N+0.29- site, N+0.29- is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (3.30 Å) and one longer (3.31 Å) N–S bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ and three N+0.29- atoms.},

  doi          = {10.17188/1652496},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652496

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