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

Title: Materials Data on BaSrNd4O8 by Materials Project

Abstract

BaSrNd4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.01 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Nd–O bond distances ranging from 2.30–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Nd–O bond distances ranging from 2.33–2.52 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Nd–O bond distances ranging from 2.37–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded to sixmore » O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Nd–O bond distances ranging from 2.32–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Nd3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nd3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Nd3+ atoms to form distorted OBa2Nd3 trigonal bipyramids that share corners with two equivalent OBa2Nd3 square pyramids, an edgeedge with one OBa2Nd3 square pyramid, and edges with four OSr2Nd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Nd3+ atoms to form a mixture of corner and edge-sharing OSr2Nd3 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and three Nd3+ atoms to form OBa2Nd3 square pyramids that share corners with two equivalent OBa2Nd3 trigonal bipyramids, edges with four OSr2Nd3 square pyramids, and an edgeedge with one OBa2Nd3 trigonal bipyramid.« less

Publication Date:
Other Number(s):
mp-1227531
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; BaSrNd4O8; Ba-Nd-O-Sr
OSTI Identifier:
1681417
DOI:
https://doi.org/10.17188/1681417

Citation Formats

The Materials Project. Materials Data on BaSrNd4O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681417.
The Materials Project. Materials Data on BaSrNd4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1681417
The Materials Project. 2019. "Materials Data on BaSrNd4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1681417. https://www.osti.gov/servlets/purl/1681417. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1681417,
title = {Materials Data on BaSrNd4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrNd4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.01 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Nd–O bond distances ranging from 2.30–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Nd–O bond distances ranging from 2.33–2.52 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Nd–O bond distances ranging from 2.37–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Nd–O bond distances ranging from 2.32–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Nd3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nd3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Nd3+ atoms to form distorted OBa2Nd3 trigonal bipyramids that share corners with two equivalent OBa2Nd3 square pyramids, an edgeedge with one OBa2Nd3 square pyramid, and edges with four OSr2Nd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Nd3+ atoms to form a mixture of corner and edge-sharing OSr2Nd3 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and three Nd3+ atoms to form OBa2Nd3 square pyramids that share corners with two equivalent OBa2Nd3 trigonal bipyramids, edges with four OSr2Nd3 square pyramids, and an edgeedge with one OBa2Nd3 trigonal bipyramid.},
doi = {10.17188/1681417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}