U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMnPH2O5 by Materials Project
Abstract
LiMnPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (2.04 Å) Li–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-780882
- 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; LiMnPH2O5; H-Li-Mn-O-P
- OSTI Identifier:
- 1307318
- DOI:
- https://doi.org/10.17188/1307318
Citation Formats
The Materials Project. Materials Data on LiMnPH2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307318.
The Materials Project. Materials Data on LiMnPH2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1307318
The Materials Project. 2020.
"Materials Data on LiMnPH2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1307318. https://www.osti.gov/servlets/purl/1307318. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1307318,
title = {Materials Data on LiMnPH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (2.04 Å) Li–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.},
doi = {10.17188/1307318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}