Materials Data on ZnPH5CNClO3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704872· OSTI ID:1704872

ZnCPNH5O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnCPNH5O3Cl sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent PCO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. The Zn–Cl bond length is 2.26 Å. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra and corners with three equivalent ZnClO3 tetrahedra. All P–O bond lengths are 1.54 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.05 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 C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 150 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. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704872
• Report Number(s): mp-1199092
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-O-P-Zn
ZnPH5CNClO3
crystal structure