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Title: Materials Data on KCd2H8C10N15O4 by Materials Project

Abstract

(K2Cd4C20H10(N6O)5)2H2H2O2(H2O)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule, two water molecules, one water molecule, and one K2Cd4C20H10(N6O)5 framework. In the K2Cd4C20H10(N6O)5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.17 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.25–2.43 Å. The Cd–O bond length is 2.47 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.22–2.50 Å. The Cd–O bond length is 2.30 Å. In the third Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread ofmore » Cd–N bond distances ranging from 2.30–2.43 Å. The Cd–O bond length is 2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.23–2.48 Å. The Cd–O bond length is 2.39 Å. There are twenty inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the eighth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the ninth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the tenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the eleventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the thirteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the seventeenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the eighteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the nineteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the twentieth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the tenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eighteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the nineteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twentieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-third N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the thirtieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are ten 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.53 Å) H–O bond length. 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 0.97 Å. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-720519
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; KCd2H8C10N15O4; C-Cd-H-K-N-O
OSTI Identifier:
1287195
DOI:
10.17188/1287195

Citation Formats

The Materials Project. Materials Data on KCd2H8C10N15O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287195.
The Materials Project. Materials Data on KCd2H8C10N15O4 by Materials Project. United States. doi:10.17188/1287195.
The Materials Project. 2020. "Materials Data on KCd2H8C10N15O4 by Materials Project". United States. doi:10.17188/1287195. https://www.osti.gov/servlets/purl/1287195. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287195,
title = {Materials Data on KCd2H8C10N15O4 by Materials Project},
author = {The Materials Project},
abstractNote = {(K2Cd4C20H10(N6O)5)2H2H2O2(H2O)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule, two water molecules, one water molecule, and one K2Cd4C20H10(N6O)5 framework. In the K2Cd4C20H10(N6O)5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.17 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.25–2.43 Å. The Cd–O bond length is 2.47 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.22–2.50 Å. The Cd–O bond length is 2.30 Å. In the third Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.30–2.43 Å. The Cd–O bond length is 2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.23–2.48 Å. The Cd–O bond length is 2.39 Å. There are twenty inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the eighth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the ninth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the tenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the eleventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the thirteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the seventeenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the eighteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the nineteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the twentieth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the tenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eighteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the nineteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twentieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-third N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the thirtieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are ten 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.53 Å) H–O bond length. 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 0.97 Å. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.},
doi = {10.17188/1287195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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