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Title: Materials Data on Nd2MgSe4 by Materials Project

Abstract

MgNd2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent NdSe6 pentagonal pyramids and a faceface with one NdSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.26 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent NdSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Nd–Se bond distances ranging from 2.79–3.08 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Nd3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Nd3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Nd3+ atoms.« less

Publication Date:
Other Number(s):
mp-1232100
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; Nd2MgSe4; Mg-Nd-Se
OSTI Identifier:
1652022
DOI:
https://doi.org/10.17188/1652022

Citation Formats

The Materials Project. Materials Data on Nd2MgSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652022.
The Materials Project. Materials Data on Nd2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1652022
The Materials Project. 2019. "Materials Data on Nd2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1652022. https://www.osti.gov/servlets/purl/1652022. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1652022,
title = {Materials Data on Nd2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNd2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent NdSe6 pentagonal pyramids and a faceface with one NdSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.26 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent NdSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Nd–Se bond distances ranging from 2.79–3.08 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Nd3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Nd3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms.},
doi = {10.17188/1652022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}