Materials Data on CoP(H4O3)3 by Materials Project
CoPH8O7(H2O)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of eight water molecules and two CoPH8O7 ribbons oriented in the (1, 0, 0) direction. In each CoPH8O7 ribbon, Co1+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co1+ and two H1+ atoms.
- 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:
- 1689600
- Report Number(s):
- mp-1203842
- Country of Publication:
- United States
- Language:
- English
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