Materials Data on BaDy2ZnO5 by Materials Project
Abstract
BaDy2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6643
- 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; BaDy2ZnO5; Ba-Dy-O-Zn
- OSTI Identifier:
- 1281457
- DOI:
- https://doi.org/10.17188/1281457
Citation Formats
The Materials Project. Materials Data on BaDy2ZnO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281457.
The Materials Project. Materials Data on BaDy2ZnO5 by Materials Project. United States. doi:https://doi.org/10.17188/1281457
The Materials Project. 2020.
"Materials Data on BaDy2ZnO5 by Materials Project". United States. doi:https://doi.org/10.17188/1281457. https://www.osti.gov/servlets/purl/1281457. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281457,
title = {Materials Data on BaDy2ZnO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaDy2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Dy3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Dy2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom.},
doi = {10.17188/1281457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}