skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaSmMgNbO6 by Materials Project

Abstract

CaMgSmNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.34–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.83 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the third O2- site,more » O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra.« less

Publication Date:
Other Number(s):
mp-1227140
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; CaSmMgNbO6; Ca-Mg-Nb-O-Sm
OSTI Identifier:
1656214
DOI:
https://doi.org/10.17188/1656214

Citation Formats

The Materials Project. Materials Data on CaSmMgNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656214.
The Materials Project. Materials Data on CaSmMgNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1656214
The Materials Project. 2020. "Materials Data on CaSmMgNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1656214. https://www.osti.gov/servlets/purl/1656214. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656214,
title = {Materials Data on CaSmMgNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgSmNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.34–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.83 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra.},
doi = {10.17188/1656214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}