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Title: Materials Data on Gd3AlVS7 by Materials Project

Abstract

Gd3VAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramidsmore » that share a cornercorner with one VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent VS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of V–S bond distances ranging from 2.45–2.48 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six GdS7 pentagonal bipyramids and edges with three GdS7 pentagonal bipyramids. There are one shorter (2.21 Å) and three longer (2.25 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the third S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1192190
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; Gd3AlVS7; Al-Gd-S-V
OSTI Identifier:
1672960
DOI:
10.17188/1672960

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Gd3AlVS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672960.
Persson, Kristin, & Project, Materials. Materials Data on Gd3AlVS7 by Materials Project. United States. doi:10.17188/1672960.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Gd3AlVS7 by Materials Project". United States. doi:10.17188/1672960. https://www.osti.gov/servlets/purl/1672960. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672960,
title = {Materials Data on Gd3AlVS7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Gd3VAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent VS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of V–S bond distances ranging from 2.45–2.48 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six GdS7 pentagonal bipyramids and edges with three GdS7 pentagonal bipyramids. There are one shorter (2.21 Å) and three longer (2.25 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the third S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra.},
doi = {10.17188/1672960},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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