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Title: Materials Data on K2YTi(PO4)3 by Materials Project

Abstract

K2YTi(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 2.94–3.12 Å. In the second 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 3.00–3.28 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. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Y3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224611
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; K2YTi(PO4)3; K-O-P-Ti-Y
OSTI Identifier:
1688203
DOI:
https://doi.org/10.17188/1688203

Citation Formats

The Materials Project. Materials Data on K2YTi(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688203.
The Materials Project. Materials Data on K2YTi(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1688203
The Materials Project. 2020. "Materials Data on K2YTi(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1688203. https://www.osti.gov/servlets/purl/1688203. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1688203,
title = {Materials Data on K2YTi(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2YTi(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 2.94–3.12 Å. In the second 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 3.00–3.28 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. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Y3+, and one P5+ atom.},
doi = {10.17188/1688203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}