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Title: Materials Data on DyGaSe3 by Materials Project

Abstract

DyGaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with eight equivalent GaSe5 square pyramids, edges with six equivalent DySe7 pentagonal bipyramids, and a faceface with one GaSe5 square pyramid. There are a spread of Dy–Se bond distances ranging from 2.82–2.99 Å. Ga3+ is bonded to five Se2- atoms to form distorted GaSe5 square pyramids that share corners with eight equivalent DySe7 pentagonal bipyramids, edges with two equivalent GaSe5 square pyramids, and a faceface with one DySe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeDy3Ga trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1225852
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; DyGaSe3; Dy-Ga-Se
OSTI Identifier:
1751850
DOI:
https://doi.org/10.17188/1751850

Citation Formats

The Materials Project. Materials Data on DyGaSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751850.
The Materials Project. Materials Data on DyGaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1751850
The Materials Project. 2020. "Materials Data on DyGaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1751850. https://www.osti.gov/servlets/purl/1751850. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751850,
title = {Materials Data on DyGaSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {DyGaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with eight equivalent GaSe5 square pyramids, edges with six equivalent DySe7 pentagonal bipyramids, and a faceface with one GaSe5 square pyramid. There are a spread of Dy–Se bond distances ranging from 2.82–2.99 Å. Ga3+ is bonded to five Se2- atoms to form distorted GaSe5 square pyramids that share corners with eight equivalent DySe7 pentagonal bipyramids, edges with two equivalent GaSe5 square pyramids, and a faceface with one DySe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeDy3Ga trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1751850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}