U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeP3(H2O3)3 by Materials Project
Abstract
Fe(HPO3H)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. The P–H bond length is 1.40 Å. There is two shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-746690
- 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; FeP3(H2O3)3; Fe-H-O-P
- OSTI Identifier:
- 1288457
- DOI:
- https://doi.org/10.17188/1288457
Citation Formats
The Materials Project. Materials Data on FeP3(H2O3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288457.
The Materials Project. Materials Data on FeP3(H2O3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1288457
The Materials Project. 2020.
"Materials Data on FeP3(H2O3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1288457. https://www.osti.gov/servlets/purl/1288457. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1288457,
title = {Materials Data on FeP3(H2O3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(HPO3H)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. The P–H bond length is 1.40 Å. There is two shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.80 Å) H–O bond length. In the sixth H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.91 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom.},
doi = {10.17188/1288457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}