U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KDyP2H4O9 by Materials Project
Abstract
KDyP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.68–2.92 Å. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.26–2.48 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 corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197219
- 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; KDyP2H4O9; Dy-H-K-O-P
- OSTI Identifier:
- 1711076
- DOI:
- https://doi.org/10.17188/1711076
Citation Formats
The Materials Project. Materials Data on KDyP2H4O9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1711076.
The Materials Project. Materials Data on KDyP2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1711076
The Materials Project. 2019.
"Materials Data on KDyP2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1711076. https://www.osti.gov/servlets/purl/1711076. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711076,
title = {Materials Data on KDyP2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KDyP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.68–2.92 Å. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.26–2.48 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 corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are four inequivalent H1+ sites. In the first 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 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 single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. 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 water-like geometry to one Dy3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.},
doi = {10.17188/1711076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}