U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeP(H6O5)2 by Materials Project
Abstract
LiFeP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.51 Å) Li–O bond lengths. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longermore »
- Publication Date:
- Other Number(s):
- mp-782655
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Fe-H-Li-O-P; LiFeP(H6O5)2
- OSTI Identifier:
- 1307661
- DOI:
- https://doi.org/10.17188/1307661
Citation Formats
Materials Data on LiFeP(H6O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307661.
Materials Data on LiFeP(H6O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307661
2020.
"Materials Data on LiFeP(H6O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307661. https://www.osti.gov/servlets/purl/1307661. Pub date:Tue Apr 28 20:00:00 EDT 2020
@article{osti_1307661,
title = {Materials Data on LiFeP(H6O5)2 by Materials Project},
abstractNote = {LiFeP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.51 Å) Li–O bond lengths. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Fe2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three H1+ atoms.},
doi = {10.17188/1307661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}