Materials Data on Na3Fe2P(CO4)4 by Materials Project
Na3Fe2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.51 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Na 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:
- 1298904
- Report Number(s):
- mp-769570
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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