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Title: Materials Data on ErTl2P2Se7 by Materials Project

Abstract

ErTl2P2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.90–3.13 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.74 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bondmore » geometry to three Tl1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Er3+, two Tl1+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Tl1+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three equivalent Tl1+, and one P+4.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195632
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; ErTl2P2Se7; Er-P-Se-Tl
OSTI Identifier:
1744593
DOI:
https://doi.org/10.17188/1744593

Citation Formats

The Materials Project. Materials Data on ErTl2P2Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744593.
The Materials Project. Materials Data on ErTl2P2Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1744593
The Materials Project. 2020. "Materials Data on ErTl2P2Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1744593. https://www.osti.gov/servlets/purl/1744593. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1744593,
title = {Materials Data on ErTl2P2Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {ErTl2P2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.90–3.13 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.74 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Er3+, two Tl1+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Tl1+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three equivalent Tl1+, and one P+4.50+ atom.},
doi = {10.17188/1744593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}