U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2PH3O5 by Materials Project
Abstract
K2PH3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.67 Å) and one longer (2.74 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.33 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.72 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.68 Å) P–O bond length. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-706521
- 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; K2PH3O5; H-K-O-P
- OSTI Identifier:
- 1286200
- DOI:
- https://doi.org/10.17188/1286200
Citation Formats
The Materials Project. Materials Data on K2PH3O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286200.
The Materials Project. Materials Data on K2PH3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1286200
The Materials Project. 2020.
"Materials Data on K2PH3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1286200. https://www.osti.gov/servlets/purl/1286200. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286200,
title = {Materials Data on K2PH3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2PH3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.67 Å) and one longer (2.74 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.33 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.72 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.68 Å) P–O bond length. There are six 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 (1.01 Å) and one longer (1.66 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 (1.64 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom.},
doi = {10.17188/1286200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}