DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on PrTl(PSe3)2 by Materials Project

Abstract

PrTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.78 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.22 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the fourthmore » Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195020
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; PrTl(PSe3)2; P-Pr-Se-Tl
OSTI Identifier:
1732608
DOI:
https://doi.org/10.17188/1732608

Citation Formats

The Materials Project. Materials Data on PrTl(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732608.
The Materials Project. Materials Data on PrTl(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732608
The Materials Project. 2020. "Materials Data on PrTl(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732608. https://www.osti.gov/servlets/purl/1732608. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1732608,
title = {Materials Data on PrTl(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {PrTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.78 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.22 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom.},
doi = {10.17188/1732608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}