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Title: Materials Data on Nd3GaNiS7 by Materials Project

Abstract

Nd3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent NdS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent NdS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Nd–S bond distances ranging from 2.83–3.05 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent NdS7 pentagonal bipyramids, edges with three equivalent NdS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent NdS7 pentagonal bipyramids. There are three shorter (2.44 Å) and three longer (2.53 Å) Ni–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent NdS7 pentagonal bipyramids and edges with three equivalent NdS7 pentagonal bipyramids. There are one shorter (2.26 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site,more » S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form distorted corner-sharing SNd3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent SNd3Ni2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four equivalent SNd3Ni2 square pyramids, and faces with two equivalent SNd3Ni2 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1191831
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; Nd3GaNiS7; Ga-Nd-Ni-S
OSTI Identifier:
1674817
DOI:
https://doi.org/10.17188/1674817

Citation Formats

The Materials Project. Materials Data on Nd3GaNiS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674817.
The Materials Project. Materials Data on Nd3GaNiS7 by Materials Project. United States. doi:https://doi.org/10.17188/1674817
The Materials Project. 2020. "Materials Data on Nd3GaNiS7 by Materials Project". United States. doi:https://doi.org/10.17188/1674817. https://www.osti.gov/servlets/purl/1674817. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1674817,
title = {Materials Data on Nd3GaNiS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent NdS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent NdS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Nd–S bond distances ranging from 2.83–3.05 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent NdS7 pentagonal bipyramids, edges with three equivalent NdS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent NdS7 pentagonal bipyramids. There are three shorter (2.44 Å) and three longer (2.53 Å) Ni–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent NdS7 pentagonal bipyramids and edges with three equivalent NdS7 pentagonal bipyramids. There are one shorter (2.26 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form distorted corner-sharing SNd3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent SNd3Ni2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four equivalent SNd3Ni2 square pyramids, and faces with two equivalent SNd3Ni2 square pyramids.},
doi = {10.17188/1674817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}