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Title: Materials Data on K2YHf(PO4)3 by Materials Project

Abstract

K2YHf(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.48 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a distorted linear geometry to three K1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Y3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1224574
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2YHf(PO4)3; Hf-K-O-P-Y
OSTI Identifier:
1680938
DOI:
https://doi.org/10.17188/1680938

Citation Formats

The Materials Project. Materials Data on K2YHf(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680938.
The Materials Project. Materials Data on K2YHf(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1680938
The Materials Project. 2020. "Materials Data on K2YHf(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1680938. https://www.osti.gov/servlets/purl/1680938. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680938,
title = {Materials Data on K2YHf(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2YHf(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.48 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Y3+, and one P5+ atom.},
doi = {10.17188/1680938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}