skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2Y2B2O7 by Materials Project

Abstract

Na2Y2B2O7 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 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 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 2.34–2.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.65 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 are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second 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–Omore » bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Y3+, and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6331
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; Na2Y2B2O7; B-Na-O-Y
OSTI Identifier:
1279361
DOI:
10.17188/1279361

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Y2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279361.
Persson, Kristin, & Project, Materials. Materials Data on Na2Y2B2O7 by Materials Project. United States. doi:10.17188/1279361.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Y2B2O7 by Materials Project". United States. doi:10.17188/1279361. https://www.osti.gov/servlets/purl/1279361. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1279361,
title = {Materials Data on Na2Y2B2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Y2B2O7 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 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 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 2.34–2.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.65 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 are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Y3+, and one B3+ atom.},
doi = {10.17188/1279361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: