Materials Data on CoPH4ClO3 by Materials Project
CoPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CoPH4O3Cl sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Co–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.34 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H 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 water-like geometry to one Co2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Co2+ and one H 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:
- 1288287
- Report Number(s):
- mp-744605
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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