Materials Data on HoH16C2S2NO12 by Materials Project

doi:10.17188/1268737

Title: Materials Data on HoH16C2S2NO12 by Materials Project

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Abstract

HoH8(SO6)2(CH3)2NH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, eight methane molecules, and one HoH8(SO6)2 framework. In the HoH8(SO6)2 framework, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-555297

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; HoH16C2S2NO12; C-H-Ho-N-O-S

OSTI Identifier:: 1268737

DOI:: https://doi.org/10.17188/1268737

Citation Formats


                    The Materials Project. Materials Data on HoH16C2S2NO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268737.

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                    The Materials Project. Materials Data on HoH16C2S2NO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268737

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                    The Materials Project. 2020.  
"Materials Data on HoH16C2S2NO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268737.  https://www.osti.gov/servlets/purl/1268737. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268737,

  title        = {Materials Data on HoH16C2S2NO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HoH8(SO6)2(CH3)2NH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, eight methane molecules, and one HoH8(SO6)2 framework. In the HoH8(SO6)2 framework, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1268737},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268737

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