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Title: Materials Data on MgU8Se17 by Materials Project

Abstract

MgU8Se17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.54 Å) and four longer (2.64 Å) Mg–Se bond lengths. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.04 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–2.95 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.11 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to six U4+ atoms to form a mixture of face and corner-sharing SeU6 octahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded to onemore » Mg2+ and three U4+ atoms to form distorted SeMgU3 tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeMgU3 tetrahedra, a cornercorner with one SeMgU3 trigonal pyramid, edges with two equivalent SeMgU3 tetrahedra, and an edgeedge with one SeMgU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth Se2- site, Se2- is bonded to one Mg2+ and three U4+ atoms to form distorted SeMgU3 trigonal pyramids that share corners with two equivalent SeMgU3 tetrahedra, a cornercorner with one SeMgU3 trigonal pyramid, edges with two equivalent SeMgU3 tetrahedra, and a faceface with one SeU6 octahedra. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.« less

Publication Date:
Other Number(s):
mp-1194009
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; MgU8Se17; Mg-Se-U
OSTI Identifier:
1722489
DOI:
https://doi.org/10.17188/1722489

Citation Formats

The Materials Project. Materials Data on MgU8Se17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722489.
The Materials Project. Materials Data on MgU8Se17 by Materials Project. United States. doi:https://doi.org/10.17188/1722489
The Materials Project. 2019. "Materials Data on MgU8Se17 by Materials Project". United States. doi:https://doi.org/10.17188/1722489. https://www.osti.gov/servlets/purl/1722489. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1722489,
title = {Materials Data on MgU8Se17 by Materials Project},
author = {The Materials Project},
abstractNote = {MgU8Se17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.54 Å) and four longer (2.64 Å) Mg–Se bond lengths. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.04 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–2.95 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.11 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to six U4+ atoms to form a mixture of face and corner-sharing SeU6 octahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded to one Mg2+ and three U4+ atoms to form distorted SeMgU3 tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeMgU3 tetrahedra, a cornercorner with one SeMgU3 trigonal pyramid, edges with two equivalent SeMgU3 tetrahedra, and an edgeedge with one SeMgU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth Se2- site, Se2- is bonded to one Mg2+ and three U4+ atoms to form distorted SeMgU3 trigonal pyramids that share corners with two equivalent SeMgU3 tetrahedra, a cornercorner with one SeMgU3 trigonal pyramid, edges with two equivalent SeMgU3 tetrahedra, and a faceface with one SeU6 octahedra. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.},
doi = {10.17188/1722489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}