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Title: Materials Data on Ba(LuSe2)2 by Materials Project

Abstract

Ba(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.81–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixturemore » of distorted corner and edge-sharing SeBa2Lu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.« less

Publication Date:
Other Number(s):
mp-1192674
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; Ba(LuSe2)2; Ba-Lu-Se
OSTI Identifier:
1728871
DOI:
https://doi.org/10.17188/1728871

Citation Formats

The Materials Project. Materials Data on Ba(LuSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728871.
The Materials Project. Materials Data on Ba(LuSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728871
The Materials Project. 2020. "Materials Data on Ba(LuSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728871. https://www.osti.gov/servlets/purl/1728871. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728871,
title = {Materials Data on Ba(LuSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.81–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.},
doi = {10.17188/1728871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}