Materials Data on KCoPCO7 by Materials Project
Abstract
KCoCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.31 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.98 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Co4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co4+, and one C4+ atom.more »
- Publication Date:
- Other Number(s):
- mp-773502
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; KCoPCO7; C-Co-K-O-P
- OSTI Identifier:
- 1301903
- DOI:
- 10.17188/1301903
Citation Formats
The Materials Project. Materials Data on KCoPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301903.
The Materials Project. Materials Data on KCoPCO7 by Materials Project. United States. doi:10.17188/1301903.
The Materials Project. 2020.
"Materials Data on KCoPCO7 by Materials Project". United States. doi:10.17188/1301903. https://www.osti.gov/servlets/purl/1301903. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1301903,
title = {Materials Data on KCoPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {KCoCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.31 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.98 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Co4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one P5+ atom.},
doi = {10.17188/1301903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}