Materials Data on ZnPH5C2N4O3 by Materials Project
ZnC2PN4H5O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnC2PN4H5O3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three equivalent PHO3 tetrahedra. The Zn–N bond length is 1.95 Å. There is two shorter (1.97 Å) and one longer (2.01 Å) Zn–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnNO3 tetrahedra. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C3+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C3+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five 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 P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ 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:
- 1296732
- Report Number(s):
- mp-766204
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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