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Title: Materials Data on Rb2LiNd(BO3)2 by Materials Project

Abstract

Rb2LiNd(BO3)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NdO8 hexagonal bipyramids and an edgeedge with one NdO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with four equivalent NdO8 hexagonal bipyramids, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.40–2.68 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 (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Li1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Li1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Nd3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1195542
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; Rb2LiNd(BO3)2; B-Li-Nd-O-Rb
OSTI Identifier:
1727046
DOI:
https://doi.org/10.17188/1727046

Citation Formats

The Materials Project. Materials Data on Rb2LiNd(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727046.
The Materials Project. Materials Data on Rb2LiNd(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727046
The Materials Project. 2020. "Materials Data on Rb2LiNd(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727046. https://www.osti.gov/servlets/purl/1727046. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1727046,
title = {Materials Data on Rb2LiNd(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2LiNd(BO3)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NdO8 hexagonal bipyramids and an edgeedge with one NdO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with four equivalent NdO8 hexagonal bipyramids, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.40–2.68 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 (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Li1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Li1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Nd3+, and one B3+ atom.},
doi = {10.17188/1727046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}