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Title: Materials Data on CaLu2O4 by Materials Project

Abstract

CaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. Inmore » the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Lu3 trigonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504539
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; CaLu2O4; Ca-Lu-O
OSTI Identifier:
1261764
DOI:
10.17188/1261764

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaLu2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261764.
Persson, Kristin, & Project, Materials. Materials Data on CaLu2O4 by Materials Project. United States. doi:10.17188/1261764.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaLu2O4 by Materials Project". United States. doi:10.17188/1261764. https://www.osti.gov/servlets/purl/1261764. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1261764,
title = {Materials Data on CaLu2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Lu3 trigonal bipyramids.},
doi = {10.17188/1261764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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