Materials Data on KCd2H8C10N15O4 by Materials Project
(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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287195
- Report Number(s):
- mp-720519
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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