Materials Data on Zn3P4H28C8(NO6)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1722688· OSTI ID:1722688

Zn3P4(HO3)4(N(CH3)4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of sixteen tetramethylammonium molecules and one Zn3P4(HO3)4 framework. In the Zn3P4(HO3)4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PHO3 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PHO3 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra. The P–H bond length is 1.42 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. 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 distorted bent 150 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 150 degrees geometry to one Zn2+ and one P5+ 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: 1722688
• Report Number(s): mp-1199347
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-P-Zn
Zn3P4H28C8(NO6)2
crystal structure