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Title: Materials Data on La2ZrSe5 by Materials Project

Abstract

La2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted SeLa2Zr2 trigonal pyramids that share corners with four equivalent SeLa4Zr square pyramids, corners with four SeLa4Zr trigonal bipyramids, corners with six equivalent SeLa2Zr2 trigonal pyramids, an edgeedge with one SeLa4Zr square pyramid, edges with four SeLa4Zr trigonal bipyramids, and an edgeedge with one SeLa2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr trigonal bipyramids that share corners with five equivalent SeLa4Zr square pyramids, corners with five SeLa4Zr trigonal bipyramids, corners with four equivalent SeLa2Zr2 trigonal pyramids, edges with two equivalent SeLa4Zr square pyramids, edges with four equivalent SeLa4Zr trigonal bipyramids, and edges with four equivalent SeLa2Zr2 trigonal pyramids. Inmore » the third Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr square pyramids that share corners with nine SeLa4Zr trigonal bipyramids, corners with eight equivalent SeLa2Zr2 trigonal pyramids, edges with two equivalent SeLa4Zr square pyramids, edges with three SeLa4Zr trigonal bipyramids, edges with two equivalent SeLa2Zr2 trigonal pyramids, and a faceface with one SeLa4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr trigonal bipyramids that share corners with four equivalent SeLa4Zr square pyramids, corners with five SeLa4Zr trigonal bipyramids, corners with four equivalent SeLa2Zr2 trigonal pyramids, an edgeedge with one SeLa4Zr square pyramid, edges with four equivalent SeLa4Zr trigonal bipyramids, edges with four equivalent SeLa2Zr2 trigonal pyramids, and a faceface with one SeLa4Zr square pyramid.« less

Publication Date:
Other Number(s):
mp-1200409
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; La2ZrSe5; La-Se-Zr
OSTI Identifier:
1677990
DOI:
https://doi.org/10.17188/1677990

Citation Formats

The Materials Project. Materials Data on La2ZrSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677990.
The Materials Project. Materials Data on La2ZrSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1677990
The Materials Project. 2020. "Materials Data on La2ZrSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1677990. https://www.osti.gov/servlets/purl/1677990. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677990,
title = {Materials Data on La2ZrSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted SeLa2Zr2 trigonal pyramids that share corners with four equivalent SeLa4Zr square pyramids, corners with four SeLa4Zr trigonal bipyramids, corners with six equivalent SeLa2Zr2 trigonal pyramids, an edgeedge with one SeLa4Zr square pyramid, edges with four SeLa4Zr trigonal bipyramids, and an edgeedge with one SeLa2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr trigonal bipyramids that share corners with five equivalent SeLa4Zr square pyramids, corners with five SeLa4Zr trigonal bipyramids, corners with four equivalent SeLa2Zr2 trigonal pyramids, edges with two equivalent SeLa4Zr square pyramids, edges with four equivalent SeLa4Zr trigonal bipyramids, and edges with four equivalent SeLa2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr square pyramids that share corners with nine SeLa4Zr trigonal bipyramids, corners with eight equivalent SeLa2Zr2 trigonal pyramids, edges with two equivalent SeLa4Zr square pyramids, edges with three SeLa4Zr trigonal bipyramids, edges with two equivalent SeLa2Zr2 trigonal pyramids, and a faceface with one SeLa4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr trigonal bipyramids that share corners with four equivalent SeLa4Zr square pyramids, corners with five SeLa4Zr trigonal bipyramids, corners with four equivalent SeLa2Zr2 trigonal pyramids, an edgeedge with one SeLa4Zr square pyramid, edges with four equivalent SeLa4Zr trigonal bipyramids, edges with four equivalent SeLa2Zr2 trigonal pyramids, and a faceface with one SeLa4Zr square pyramid.},
doi = {10.17188/1677990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}