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Title: Materials Data on Y4Si2S3O7 by Materials Project

Abstract

Y4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.78 Å) and one longer (2.80 Å) Y–S bond lengths. There are one shorter (2.31 Å) and two longer (2.45 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.86 Å) and two longer (2.89 Å) Y–S bond lengths. There are a spread of Y–O bond distances ranging from 2.38–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SY4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to four equivalent Y3+ and two equivalent O2- atoms to form distorted SY4O2more » octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OY3SiS tetrahedra. Both S–O bond lengths are 3.11 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Y3+ and twelve O2- atoms. There are eight shorter (3.17 Å) and four longer (3.23 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded to three Y3+, one Si4+, and one S2- atom to form distorted OY3SiS tetrahedra that share a cornercorner with one SY4O2 octahedra, a cornercorner with one OY3SiS tetrahedra, and edges with two equivalent OY3SiS tetrahedra. The corner-sharing octahedral tilt angles are 82°.« less

Publication Date:
Other Number(s):
mp-1020598
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; Y4Si2S3O7; O-S-Si-Y
OSTI Identifier:
1351407
DOI:
10.17188/1351407

Citation Formats

The Materials Project. Materials Data on Y4Si2S3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351407.
The Materials Project. Materials Data on Y4Si2S3O7 by Materials Project. United States. doi:10.17188/1351407.
The Materials Project. 2020. "Materials Data on Y4Si2S3O7 by Materials Project". United States. doi:10.17188/1351407. https://www.osti.gov/servlets/purl/1351407. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1351407,
title = {Materials Data on Y4Si2S3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.78 Å) and one longer (2.80 Å) Y–S bond lengths. There are one shorter (2.31 Å) and two longer (2.45 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.86 Å) and two longer (2.89 Å) Y–S bond lengths. There are a spread of Y–O bond distances ranging from 2.38–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SY4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to four equivalent Y3+ and two equivalent O2- atoms to form distorted SY4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OY3SiS tetrahedra. Both S–O bond lengths are 3.11 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Y3+ and twelve O2- atoms. There are eight shorter (3.17 Å) and four longer (3.23 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded to three Y3+, one Si4+, and one S2- atom to form distorted OY3SiS tetrahedra that share a cornercorner with one SY4O2 octahedra, a cornercorner with one OY3SiS tetrahedra, and edges with two equivalent OY3SiS tetrahedra. The corner-sharing octahedral tilt angles are 82°.},
doi = {10.17188/1351407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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