Materials Data on CaH20C4S4(NO6)2 by Materials Project

doi:10.17188/1200004

Title: Materials Data on CaH20C4S4(NO6)2 by Materials Project

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Abstract

CaC4H20S4(NO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CaC4H20S4(NO6)2 cluster. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SCNO2 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-24272

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; CaH20C4S4(NO6)2; C-Ca-H-N-O-S

OSTI Identifier:: 1200004

DOI:: https://doi.org/10.17188/1200004

Citation Formats


                    The Materials Project. Materials Data on CaH20C4S4(NO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200004.

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                    The Materials Project. Materials Data on CaH20C4S4(NO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200004

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                    The Materials Project. 2020.  
"Materials Data on CaH20C4S4(NO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200004.  https://www.osti.gov/servlets/purl/1200004. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1200004,

  title        = {Materials Data on CaH20C4S4(NO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaC4H20S4(NO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CaC4H20S4(NO6)2 cluster. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SCNO2 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},

  doi          = {10.17188/1200004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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