Materials Data on Zn2H16C4N18O7 by Materials Project

Abstract

(ZnC2H7(N3O)3)2H2O crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of four water molecules and one ZnC2H7(N3O)3 sheet oriented in the (1, 0, 0) direction. In the ZnC2H7(N3O)3 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to three N+1.22- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.10–2.13 Å. There are one shorter (2.09 Å) and two longer (2.24 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to three N+1.22- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.11–2.21 Å. There are a spread of Zn–O bond distances ranging from 2.09–2.30 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There are a spread of C–N bond distances ranging from 1.34–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. There are eighteen inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. There is one shorter (1.30 Å) and one longer (1.35 Å) N–N bond length. The N–H bond length is 1.74 Å. In the second N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N+1.22- site, N+1.22- is bonded in a 2-coordinate geometry to two N+1.22- atoms. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. In the fourth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.22- atom. In the fifth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.36 Å. In the sixth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.36 Å. In the seventh N+1.22- site, N+1.22- is bonded in a distorted single-bond geometry to one C4+ and one N+1.22- atom. The N–N bond length is 1.34 Å. In the eighth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.31 Å. In the ninth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. The N–H bond length is 1.71 Å. In the tenth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the eleventh N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the twelfth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to one Zn2+ and two N+1.22- atoms. In the thirteenth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. In the fourteenth N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to one C4+ and one N+1.22- atom. In the fifteenth N+1.22- site, N+1.22- is bonded in a water-like geometry to one C4+ and one N+1.22- atom. In the sixteenth N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the seventeenth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.22- atom. In the eighteenth N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to two N+1.22- atoms. There are fourteen 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- and one O2- atom. The H–O bond length is 1.01 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 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 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two N+1.22- atoms. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth 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 fourteenth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.