U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeP2CO8 by Materials Project
Abstract
(FeCP2O7)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one FeCP2O7 sheet oriented in the (0, 1, 0) direction. In the FeCP2O7 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205163
- 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; FeP2CO8; C-Fe-O-P
- OSTI Identifier:
- 1733396
- DOI:
- https://doi.org/10.17188/1733396
Citation Formats
The Materials Project. Materials Data on FeP2CO8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1733396.
The Materials Project. Materials Data on FeP2CO8 by Materials Project. United States. doi:https://doi.org/10.17188/1733396
The Materials Project. 2019.
"Materials Data on FeP2CO8 by Materials Project". United States. doi:https://doi.org/10.17188/1733396. https://www.osti.gov/servlets/purl/1733396. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733396,
title = {Materials Data on FeP2CO8 by Materials Project},
author = {The Materials Project},
abstractNote = {(FeCP2O7)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one FeCP2O7 sheet oriented in the (0, 1, 0) direction. In the FeCP2O7 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.51 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 3.11 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.72 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two O2- atoms.},
doi = {10.17188/1733396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}