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Title: Materials Data on Nd2B8O15 by Materials Project

Abstract

Nd2B8O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.94 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degreesmore » geometry to two equivalent Nd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194942
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; Nd2B8O15; B-Nd-O
OSTI Identifier:
1746564
DOI:
https://doi.org/10.17188/1746564

Citation Formats

The Materials Project. Materials Data on Nd2B8O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746564.
The Materials Project. Materials Data on Nd2B8O15 by Materials Project. United States. doi:https://doi.org/10.17188/1746564
The Materials Project. 2020. "Materials Data on Nd2B8O15 by Materials Project". United States. doi:https://doi.org/10.17188/1746564. https://www.osti.gov/servlets/purl/1746564. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746564,
title = {Materials Data on Nd2B8O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2B8O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.94 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.},
doi = {10.17188/1746564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}