U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Fe3(P2O7)2 by Materials Project
Abstract
Li2Fe3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedral tilt angles are 73°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO5 square pyramids and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent FeO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bondmore »
- Publication Date:
- Other Number(s):
- mp-540433
- 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; Fe-Li-O-P; Li2Fe3(P2O7)2; crystal structure
- OSTI Identifier:
- 1264083
- DOI:
- https://doi.org/10.17188/1264083
Citation Formats
Materials Data on Li2Fe3(P2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264083.
Materials Data on Li2Fe3(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1264083
2020.
"Materials Data on Li2Fe3(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1264083. https://www.osti.gov/servlets/purl/1264083. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1264083,
title = {Materials Data on Li2Fe3(P2O7)2 by Materials Project},
abstractNote = {Li2Fe3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedral tilt angles are 73°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO5 square pyramids and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent FeO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1264083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 04:00:00 UTC 2020},
month = {Mon Aug 03 04:00:00 UTC 2020}
}