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Title: Materials Data on Tl2Te(PO7)2 by Materials Project

Abstract

Tl2Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Tl–O bond distances ranging from 2.16–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TlO5 trigonal bipyramids. There are four shorter (1.90 Å) and two longer (2.24 Å) Te–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the fourth Omore » site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Tl and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.« less

Publication Date:
Other Number(s):
mp-1179120
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; Tl2Te(PO7)2; O-P-Te-Tl
OSTI Identifier:
1749677
DOI:
https://doi.org/10.17188/1749677

Citation Formats

The Materials Project. Materials Data on Tl2Te(PO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749677.
The Materials Project. Materials Data on Tl2Te(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749677
The Materials Project. 2020. "Materials Data on Tl2Te(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749677. https://www.osti.gov/servlets/purl/1749677. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749677,
title = {Materials Data on Tl2Te(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Tl–O bond distances ranging from 2.16–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TlO5 trigonal bipyramids. There are four shorter (1.90 Å) and two longer (2.24 Å) Te–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Tl and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.},
doi = {10.17188/1749677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}