Materials Data on YH16C4N9O16 by Materials Project

doi:10.17188/1675909

Title: Materials Data on YH16C4N9O16 by Materials Project

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Abstract

YC4N9H12O14(H2O)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four water molecules and two YC4N9H12O14 ribbons oriented in the (0, 0, 1) direction. In each YC4N9H12O14 ribbon, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.44 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two C4+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1178797

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; YH16C4N9O16; C-H-N-O-Y

OSTI Identifier:: 1675909

DOI:: https://doi.org/10.17188/1675909

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                    The Materials Project. Materials Data on YH16C4N9O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675909.

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                    The Materials Project. Materials Data on YH16C4N9O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675909

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                    The Materials Project. 2020.  
"Materials Data on YH16C4N9O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675909.  https://www.osti.gov/servlets/purl/1675909. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1675909,

  title        = {Materials Data on YH16C4N9O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YC4N9H12O14(H2O)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four water molecules and two YC4N9H12O14 ribbons oriented in the (0, 0, 1) direction. In each YC4N9H12O14 ribbon, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.44 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.71 Å. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.01 Å. 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.},

  doi          = {10.17188/1675909},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1675909

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