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Title: Materials Data on Ta2Pt3Se8 by Materials Project

Abstract

Ta2Pt3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PtSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.66 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five Se2- atoms to form PtSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.68 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the third Se2- site, Se2- is bondedmore » in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4425
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; Ta2Pt3Se8; Pt-Se-Ta
OSTI Identifier:
1208145
DOI:
10.17188/1208145

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2Pt3Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208145.
Persson, Kristin, & Project, Materials. Materials Data on Ta2Pt3Se8 by Materials Project. United States. doi:10.17188/1208145.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta2Pt3Se8 by Materials Project". United States. doi:10.17188/1208145. https://www.osti.gov/servlets/purl/1208145. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1208145,
title = {Materials Data on Ta2Pt3Se8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta2Pt3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PtSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.66 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five Se2- atoms to form PtSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.68 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom.},
doi = {10.17188/1208145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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