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Title: Materials Data on Gd3AlZnS7 by Materials Project

Abstract

Gd3ZnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one ZnS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one ZnS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Gd–S bond distances ranging from 2.79–2.96 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent ZnS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.37 Å) and three longer (2.85 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1192219
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; Gd3AlZnS7; Al-Gd-S-Zn
OSTI Identifier:
1744791
DOI:
https://doi.org/10.17188/1744791

Citation Formats

The Materials Project. Materials Data on Gd3AlZnS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744791.
The Materials Project. Materials Data on Gd3AlZnS7 by Materials Project. United States. doi:https://doi.org/10.17188/1744791
The Materials Project. 2020. "Materials Data on Gd3AlZnS7 by Materials Project". United States. doi:https://doi.org/10.17188/1744791. https://www.osti.gov/servlets/purl/1744791. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744791,
title = {Materials Data on Gd3AlZnS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3ZnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one ZnS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one ZnS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Gd–S bond distances ranging from 2.79–2.96 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent ZnS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.37 Å) and three longer (2.85 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Al3+ atom.},
doi = {10.17188/1744791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}