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Title: Materials Data on Nd4GaSbS9 by Materials Project

Abstract

Nd4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.11 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–2.95 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–2.94 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–2.90 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.35 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to twomore » equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-1195907
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; Nd4GaSbS9; Ga-Nd-S-Sb
OSTI Identifier:
1751327
DOI:
https://doi.org/10.17188/1751327

Citation Formats

The Materials Project. Materials Data on Nd4GaSbS9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751327.
The Materials Project. Materials Data on Nd4GaSbS9 by Materials Project. United States. doi:https://doi.org/10.17188/1751327
The Materials Project. 2020. "Materials Data on Nd4GaSbS9 by Materials Project". United States. doi:https://doi.org/10.17188/1751327. https://www.osti.gov/servlets/purl/1751327. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751327,
title = {Materials Data on Nd4GaSbS9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.11 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–2.95 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–2.94 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–2.90 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.35 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom.},
doi = {10.17188/1751327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}