Materials Data on KFePCO7 by Materials Project
KFeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P 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:
- 1298912
- Report Number(s):
- mp-769579
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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