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Title: Materials Data on KH25C13(NO4)2 by Materials Project

Abstract

KC13H25(NO4)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two KC13H25(NO4)2 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.08 Å. There are thirteen inequivalent C+0.31- sites. In the first C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the second C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the third C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bondmore » lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the fifth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the sixth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the seventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the eighth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the ninth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the tenth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the eleventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the twelfth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the thirteenth C+0.31- site, C+0.31- is bonded in a trigonal planar geometry to two N3- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one K1+, one C+0.31-, and one O2- atom. The N–O bond length is 1.29 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+0.31- and one O2- atom. The N–O bond length is 1.28 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two C+0.31- atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196190
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; KH25C13(NO4)2; C-H-K-N-O
OSTI Identifier:
1689141
DOI:
https://doi.org/10.17188/1689141

Citation Formats

The Materials Project. Materials Data on KH25C13(NO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689141.
The Materials Project. Materials Data on KH25C13(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1689141
The Materials Project. 2020. "Materials Data on KH25C13(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1689141. https://www.osti.gov/servlets/purl/1689141. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1689141,
title = {Materials Data on KH25C13(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KC13H25(NO4)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two KC13H25(NO4)2 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.08 Å. There are thirteen inequivalent C+0.31- sites. In the first C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the second C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the third C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the fifth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the sixth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the seventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the eighth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the ninth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the tenth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the eleventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the twelfth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the thirteenth C+0.31- site, C+0.31- is bonded in a trigonal planar geometry to two N3- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one K1+, one C+0.31-, and one O2- atom. The N–O bond length is 1.29 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+0.31- and one O2- atom. The N–O bond length is 1.28 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two C+0.31- atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3- atom.},
doi = {10.17188/1689141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}