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Title: Materials Data on K2Ti2(PO4)3 by Materials Project

Abstract

K2Ti2(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 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.33 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 2.87–3.24 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Ti+3.50+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-6696
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; K2Ti2(PO4)3; K-O-P-Ti
OSTI Identifier:
1281716
DOI:
10.17188/1281716

Citation Formats

The Materials Project. Materials Data on K2Ti2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281716.
The Materials Project. Materials Data on K2Ti2(PO4)3 by Materials Project. United States. doi:10.17188/1281716.
The Materials Project. 2020. "Materials Data on K2Ti2(PO4)3 by Materials Project". United States. doi:10.17188/1281716. https://www.osti.gov/servlets/purl/1281716. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281716,
title = {Materials Data on K2Ti2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ti2(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 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.33 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 2.87–3.24 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Ti+3.50+, and one P5+ atom.},
doi = {10.17188/1281716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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