U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YSeF by Materials Project
Abstract
YSeF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe2F6 hexagonal bipyramids, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the second Y3+ site, Y3+ is bonded to two Se2- and six F1- atoms to form YSe2F6 hexagonal bipyramids that share corners with four equivalent YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe2F6 hexagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.84 Å) and one longer (2.88 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.31–2.48 Å. In the third Y3+ site, Y3+ is bonded to four Se2- and three F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-696195
- 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; YSeF; F-Se-Y
- OSTI Identifier:
- 1284972
- DOI:
- https://doi.org/10.17188/1284972
Citation Formats
The Materials Project. Materials Data on YSeF by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284972.
The Materials Project. Materials Data on YSeF by Materials Project. United States. doi:https://doi.org/10.17188/1284972
The Materials Project. 2020.
"Materials Data on YSeF by Materials Project". United States. doi:https://doi.org/10.17188/1284972. https://www.osti.gov/servlets/purl/1284972. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284972,
title = {Materials Data on YSeF by Materials Project},
author = {The Materials Project},
abstractNote = {YSeF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe2F6 hexagonal bipyramids, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the second Y3+ site, Y3+ is bonded to two Se2- and six F1- atoms to form YSe2F6 hexagonal bipyramids that share corners with four equivalent YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe2F6 hexagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.84 Å) and one longer (2.88 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.31–2.48 Å. In the third Y3+ site, Y3+ is bonded to four Se2- and three F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F6 hexagonal bipyramids, and edges with four equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded to four Se2- and three equivalent F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F6 hexagonal bipyramids, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.30 Å) and one longer (2.35 Å) Y–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one F1- atom. The Se–F bond length is 3.09 Å. 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 rectangular see-saw-like geometry to four Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.},
doi = {10.17188/1284972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}