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Title: Materials Data on Gd10S14O by Materials Project

Abstract

Gd10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Gd–S bond distances ranging from 2.73–2.99 Å. The Gd–O bond length is 2.36 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–2.91 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Gd3+ atoms to form SGd6 octahedra that share corners with two equivalent SGd6 octahedra, corners with two equivalent OGd4 tetrahedra, corners with six equivalent SGd5 trigonal bipyramids, and faces with two equivalent SGd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the second S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 trigonal bipyramids that share corners with three equivalent SGd6 octahedra, corners with two equivalentmore » OGd4 tetrahedra, a cornercorner with one SGd5 trigonal bipyramid, edges with two equivalent SGd5 trigonal bipyramids, and a faceface with one SGd6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Gd3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with four equivalent SGd6 octahedra and corners with eight equivalent SGd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.« less

Publication Date:
Other Number(s):
mp-556437
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; Gd10S14O; Gd-O-S
OSTI Identifier:
1269351
DOI:
10.17188/1269351

Citation Formats

The Materials Project. Materials Data on Gd10S14O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1269351.
The Materials Project. Materials Data on Gd10S14O by Materials Project. United States. doi:10.17188/1269351.
The Materials Project. 2014. "Materials Data on Gd10S14O by Materials Project". United States. doi:10.17188/1269351. https://www.osti.gov/servlets/purl/1269351. Pub date:Wed Jun 04 00:00:00 EDT 2014
@article{osti_1269351,
title = {Materials Data on Gd10S14O by Materials Project},
author = {The Materials Project},
abstractNote = {Gd10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Gd–S bond distances ranging from 2.73–2.99 Å. The Gd–O bond length is 2.36 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–2.91 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Gd3+ atoms to form SGd6 octahedra that share corners with two equivalent SGd6 octahedra, corners with two equivalent OGd4 tetrahedra, corners with six equivalent SGd5 trigonal bipyramids, and faces with two equivalent SGd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the second S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 trigonal bipyramids that share corners with three equivalent SGd6 octahedra, corners with two equivalent OGd4 tetrahedra, a cornercorner with one SGd5 trigonal bipyramid, edges with two equivalent SGd5 trigonal bipyramids, and a faceface with one SGd6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Gd3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with four equivalent SGd6 octahedra and corners with eight equivalent SGd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.},
doi = {10.17188/1269351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}

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