Materials Data on ZnH10C4(N2O3)2 by Materials Project
ZnC4H10(N2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZnC4H10(N2O3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.22 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.21 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the third C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fifth C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the seventh C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the eighth C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two equivalent H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom.
- 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:
- 1285337
- Report Number(s):
- mp-698366
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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