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Title: Materials Data on PrTlP2S7 by Materials Project

Abstract

PrTlP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.08 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Pr3+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+ and one P5+ atom. In the fourth S2- site, S2- is bondedmore » in a distorted water-like geometry to one Tl1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194930
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; PrTlP2S7; P-Pr-S-Tl
OSTI Identifier:
1732433
DOI:
https://doi.org/10.17188/1732433

Citation Formats

The Materials Project. Materials Data on PrTlP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732433.
The Materials Project. Materials Data on PrTlP2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1732433
The Materials Project. 2020. "Materials Data on PrTlP2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1732433. https://www.osti.gov/servlets/purl/1732433. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1732433,
title = {Materials Data on PrTlP2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {PrTlP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.08 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Pr3+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom.},
doi = {10.17188/1732433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}