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Title: Materials Data on Na2Sm2B2O7 by Materials Project

Abstract

Na2Sm2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging frommore » 1.37–1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sm3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210364
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2Sm2B2O7; B-Na-O-Sm
OSTI Identifier:
1751619
DOI:
https://doi.org/10.17188/1751619

Citation Formats

The Materials Project. Materials Data on Na2Sm2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751619.
The Materials Project. Materials Data on Na2Sm2B2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1751619
The Materials Project. 2020. "Materials Data on Na2Sm2B2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1751619. https://www.osti.gov/servlets/purl/1751619. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751619,
title = {Materials Data on Na2Sm2B2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Sm2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sm3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom.},
doi = {10.17188/1751619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}