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Title: Materials Data on La2Ta3(SO4)2 by Materials Project

Abstract

La2Ta3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.66 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.33 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Ta–S bond lengths. Both Ta–O bond lengths are 1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinatemore » geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.« less

Publication Date:
Other Number(s):
mp-14880
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; La2Ta3(SO4)2; La-O-S-Ta
OSTI Identifier:
1190947
DOI:
https://doi.org/10.17188/1190947

Citation Formats

The Materials Project. Materials Data on La2Ta3(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190947.
The Materials Project. Materials Data on La2Ta3(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190947
The Materials Project. 2020. "Materials Data on La2Ta3(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190947. https://www.osti.gov/servlets/purl/1190947. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1190947,
title = {Materials Data on La2Ta3(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Ta3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.66 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.33 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Ta–S bond lengths. Both Ta–O bond lengths are 1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.},
doi = {10.17188/1190947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}