U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y2MgSe4 by Materials Project
Abstract
MgY2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four YSe6 octahedra, edges with four YSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–Se bond distances ranging from 2.65–2.76 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six YSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four YSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–Se bond distances ranging from 2.77–2.96 Å. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1232199
- 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; Y2MgSe4; Mg-Se-Y
- OSTI Identifier:
- 1718381
- DOI:
- https://doi.org/10.17188/1718381
Citation Formats
The Materials Project. Materials Data on Y2MgSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718381.
The Materials Project. Materials Data on Y2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1718381
The Materials Project. 2020.
"Materials Data on Y2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1718381. https://www.osti.gov/servlets/purl/1718381. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1718381,
title = {Materials Data on Y2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgY2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four YSe6 octahedra, edges with four YSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–Se bond distances ranging from 2.65–2.76 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six YSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four YSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–Se bond distances ranging from 2.77–2.96 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeY2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SeY3Mg2 square pyramids that share corners with two equivalent SeY2Mg3 square pyramids and edges with five SeY3Mg2 square pyramids.},
doi = {10.17188/1718381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}