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

Title: Materials Data on Al2ZnSe4 by Materials Project

Abstract

ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to formmore » corner-sharing SeAl2Zn2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1228454
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; Al2ZnSe4; Al-Se-Zn
OSTI Identifier:
1680684
DOI:
https://doi.org/10.17188/1680684

Citation Formats

The Materials Project. Materials Data on Al2ZnSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680684.
The Materials Project. Materials Data on Al2ZnSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1680684
The Materials Project. 2020. "Materials Data on Al2ZnSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1680684. https://www.osti.gov/servlets/purl/1680684. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680684,
title = {Materials Data on Al2ZnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SeAl2Zn2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1680684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}