U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CoP4(H5O8)2 by Materials Project
Abstract
CoP4(H5O8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CoP4(H5O8)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are five inequivalent H1+ sites. In the first 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1183924
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CoP4(H5O8)2; Co-H-O-P
- OSTI Identifier:
- 1739322
- DOI:
- https://doi.org/10.17188/1739322
Citation Formats
The Materials Project. Materials Data on CoP4(H5O8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739322.
The Materials Project. Materials Data on CoP4(H5O8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1739322
The Materials Project. 2020.
"Materials Data on CoP4(H5O8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1739322. https://www.osti.gov/servlets/purl/1739322. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1739322,
title = {Materials Data on CoP4(H5O8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoP4(H5O8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CoP4(H5O8)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are five inequivalent H1+ sites. In the first 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1739322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}