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Title: Materials Data on Tb4Si2S3O7 by Materials Project

Abstract

Tb4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Tb–S bond lengths. There are a spread of Tb–O bond distances ranging from 2.40–2.54 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Tb–S bond lengths. There are one shorter (2.31 Å) and two longer (2.45 Å) Tb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one STb4O2 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 (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Tb3+ and twelve O2- atoms. There are eight shorter (3.18 Å) and four longer (3.23 Å) S–O bond lengths. Inmore » the second S2- site, S2- is bonded to four equivalent Tb3+ and two equivalent O2- atoms to form distorted STb4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OTb3SiS tetrahedra. Both S–O bond lengths are 3.11 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. 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 to three Tb3+, one Si4+, and one S2- atom to form distorted OTb3SiS tetrahedra that share a cornercorner with one STb4O2 octahedra, a cornercorner with one OTb3SiS tetrahedra, and edges with two equivalent OTb3SiS tetrahedra. The corner-sharing octahedral tilt angles are 82°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+, one Si4+, and one S2- atom.« less

Publication Date:
Other Number(s):
mp-16590
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; Tb4Si2S3O7; O-S-Si-Tb
OSTI Identifier:
1192043
DOI:
https://doi.org/10.17188/1192043

Citation Formats

The Materials Project. Materials Data on Tb4Si2S3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192043.
The Materials Project. Materials Data on Tb4Si2S3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192043
The Materials Project. 2020. "Materials Data on Tb4Si2S3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192043. https://www.osti.gov/servlets/purl/1192043. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1192043,
title = {Materials Data on Tb4Si2S3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Tb–S bond lengths. There are a spread of Tb–O bond distances ranging from 2.40–2.54 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Tb–S bond lengths. There are one shorter (2.31 Å) and two longer (2.45 Å) Tb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one STb4O2 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 (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Tb3+ and twelve O2- atoms. There are eight shorter (3.18 Å) and four longer (3.23 Å) S–O bond lengths. In the second S2- site, S2- is bonded to four equivalent Tb3+ and two equivalent O2- atoms to form distorted STb4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OTb3SiS tetrahedra. Both S–O bond lengths are 3.11 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. 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 to three Tb3+, one Si4+, and one S2- atom to form distorted OTb3SiS tetrahedra that share a cornercorner with one STb4O2 octahedra, a cornercorner with one OTb3SiS tetrahedra, and edges with two equivalent OTb3SiS tetrahedra. The corner-sharing octahedral tilt angles are 82°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+, one Si4+, and one S2- atom.},
doi = {10.17188/1192043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}