Materials Data on YB3H18C2S by Materials Project

doi:10.17188/1718452

Title: Materials Data on YB3H18C2S by Materials Project

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Abstract

YB3C2H18S crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two YB3C2H18S sheets oriented in the (0, 1, 0) direction. Y3+ is bonded in a 12-coordinate geometry to eleven H+0.89+ and one S2- atom. There are a spread of Y–H bond distances ranging from 2.23–2.47 Å. The Y–S bond length is 2.95 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.89+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.89+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.89+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ 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 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196089

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; YB3H18C2S; B-C-H-S-Y

OSTI Identifier:: 1718452

DOI:: https://doi.org/10.17188/1718452

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                    The Materials Project. Materials Data on YB3H18C2S by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718452.

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                    The Materials Project. Materials Data on YB3H18C2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1718452

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                    The Materials Project. 2019.  
"Materials Data on YB3H18C2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1718452.  https://www.osti.gov/servlets/purl/1718452. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718452,

  title        = {Materials Data on YB3H18C2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YB3C2H18S crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two YB3C2H18S sheets oriented in the (0, 1, 0) direction. Y3+ is bonded in a 12-coordinate geometry to eleven H+0.89+ and one S2- atom. There are a spread of Y–H bond distances ranging from 2.23–2.47 Å. The Y–S bond length is 2.95 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.89+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.89+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.89+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ 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 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are eighteen inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in a distorted L-shaped geometry to one Y3+ and one B3- atom. In the eighth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the ninth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the tenth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eleventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the twelfth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the thirteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a distorted water-like geometry to one Y3+ and two C4- atoms.},

  doi          = {10.17188/1718452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1718452

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