U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Na2Gd4Nb2O13 by Materials Project
Abstract
K2Na2Gd4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.57 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonalmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-680381
- 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; K2Na2Gd4Nb2O13; Gd-K-Na-Nb-O
- OSTI Identifier:
- 1283614
- DOI:
- https://doi.org/10.17188/1283614
Citation Formats
The Materials Project. Materials Data on K2Na2Gd4Nb2O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283614.
The Materials Project. Materials Data on K2Na2Gd4Nb2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1283614
The Materials Project. 2020.
"Materials Data on K2Na2Gd4Nb2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1283614. https://www.osti.gov/servlets/purl/1283614. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283614,
title = {Materials Data on K2Na2Gd4Nb2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Na2Gd4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.57 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with eight ONaGd2Nb tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Gd3+, and one Nb5+ atom to form distorted corner-sharing ONaGd2Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom.},
doi = {10.17188/1283614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}