U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdTeBrO3 by Materials Project
Abstract
NdTeO3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction and two NdTe2O5Br sheets oriented in the (0, 0, 1) direction. In the NdOBr sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.32 Å. All Nd–Br bond lengths are 3.24 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In each NdTe2O5Br sheet, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556060
- 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; NdTeBrO3; Br-Nd-O-Te
- OSTI Identifier:
- 1269146
- DOI:
- https://doi.org/10.17188/1269146
Citation Formats
The Materials Project. Materials Data on NdTeBrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269146.
The Materials Project. Materials Data on NdTeBrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1269146
The Materials Project. 2020.
"Materials Data on NdTeBrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1269146. https://www.osti.gov/servlets/purl/1269146. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269146,
title = {Materials Data on NdTeBrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdTeO3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction and two NdTe2O5Br sheets oriented in the (0, 0, 1) direction. In the NdOBr sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.32 Å. All Nd–Br bond lengths are 3.24 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In each NdTe2O5Br sheet, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Te–O bond lengths are 2.17 Å. All Te–Br bond lengths are 3.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent Te4+, and two equivalent Br1- atoms to form a mixture of distorted edge, face, and corner-sharing ONd2Te2Br2 tetrahedra. Both O–Br bond lengths are 3.35 Å. Br1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.},
doi = {10.17188/1269146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}