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Title: Materials Data on KYP2O7 by Materials Project

Abstract

KYP2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.25 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.28 Å) Y–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1271836
Report Number(s):
mp-561141
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KYP2O7; K-O-P-Y

Citation Formats

The Materials Project. Materials Data on KYP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271836.
The Materials Project. Materials Data on KYP2O7 by Materials Project. United States. https://doi.org/10.17188/1271836
The Materials Project. 2020. "Materials Data on KYP2O7 by Materials Project". United States. https://doi.org/10.17188/1271836. https://www.osti.gov/servlets/purl/1271836.
@article{osti_1271836,
title = {Materials Data on KYP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {KYP2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.25 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.28 Å) Y–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms.},
doi = {10.17188/1271836},
url = {https://www.osti.gov/biblio/1271836}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}