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Title: Materials Data on YH16C4N9O16 by Materials Project

Abstract

YC4N9H16O16 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two YC4N9H16O16 ribbons oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 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 1.27 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 1.32–1.43 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 1.61more » 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 (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.03 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 N+0.33- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees 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 120 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 water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-708135
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YH16C4N9O16; C-H-N-O-Y
OSTI Identifier:
1286545
DOI:
10.17188/1286545

Citation Formats

The Materials Project. Materials Data on YH16C4N9O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286545.
The Materials Project. Materials Data on YH16C4N9O16 by Materials Project. United States. doi:10.17188/1286545.
The Materials Project. 2020. "Materials Data on YH16C4N9O16 by Materials Project". United States. doi:10.17188/1286545. https://www.osti.gov/servlets/purl/1286545. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286545,
title = {Materials Data on YH16C4N9O16 by Materials Project},
author = {The Materials Project},
abstractNote = {YC4N9H16O16 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two YC4N9H16O16 ribbons oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 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 1.27 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 1.32–1.43 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 1.61 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 (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.03 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 N+0.33- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees 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 120 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 water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms.},
doi = {10.17188/1286545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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