U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KFeP4(H2O7)2 by Materials Project
Abstract
KFe(H2P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) Fe–O bond lengths. 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763393
- 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; KFeP4(H2O7)2; Fe-H-K-O-P
- OSTI Identifier:
- 1293475
- DOI:
- https://doi.org/10.17188/1293475
Citation Formats
The Materials Project. Materials Data on KFeP4(H2O7)2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1293475.
The Materials Project. Materials Data on KFeP4(H2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1293475
The Materials Project. 2017.
"Materials Data on KFeP4(H2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1293475. https://www.osti.gov/servlets/purl/1293475. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293475,
title = {Materials Data on KFeP4(H2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KFe(H2P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) Fe–O bond lengths. 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom.},
doi = {10.17188/1293475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}