U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiNd6B3O14 by Materials Project
Abstract
LiNd6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.64 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.60 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.90 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.54 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bondmore »
- Publication Date:
- Other Number(s):
- mp-1211241
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Li-Nd-O; LiNd6B3O14; crystal structure
- OSTI Identifier:
- 1699605
- DOI:
- https://doi.org/10.17188/1699605
Citation Formats
Materials Data on LiNd6B3O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699605.
Materials Data on LiNd6B3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1699605
2020.
"Materials Data on LiNd6B3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1699605. https://www.osti.gov/servlets/purl/1699605. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1699605,
title = {Materials Data on LiNd6B3O14 by Materials Project},
abstractNote = {LiNd6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.64 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.60 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.90 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.54 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.52 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.64 Å. There are three inequivalent B3+ sites. In the first 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 1.38–1.40 Å. 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 1.38–1.40 Å. In the third 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 1.38–1.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Nd3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Nd3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.},
doi = {10.17188/1699605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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