Title: Materials Data on Y4US5O3 by Materials Project

Abstract

UY4O3S5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) U–S bond lengths. There are a spread of U–O bond distances ranging from 2.21–2.30 Å. In the second U4+ site, U4+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.93 Å. There are two shorter (2.19 Å) and one longer (2.20 Å) U–O bond lengths. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to six S2- and two O2- atoms. There are a spread of Y–S bond distances ranging from 2.78–2.97 Å. There are one shorter (2.41 Å) and one longer (2.71 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to six S2- and two O2- atoms. There are a spread of Y–S bond distances ranging from 2.81–2.99 Å. There are one shorter (2.39 Å) and one longer (2.70more » Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.67–2.87 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.65–2.88 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.94 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.98 Å. All Y–O bond lengths are 2.27 Å. In the seventh Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are two shorter (2.91 Å) and two longer (3.03 Å) Y–S bond lengths. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.92 Å. There are two shorter (2.25 Å) and one longer (2.31 Å) Y–O bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and three Y3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 square pyramids that share corners with four OY3U tetrahedra, edges with four SY5 square pyramids, and an edgeedge with one OY3U tetrahedra. In the fourth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 square pyramids that share corners with four OY4 tetrahedra, edges with four SY5 square pyramids, and an edgeedge with one OY4 tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one U4+ and three Y3+ atoms. In the seventh S2- site, S2- is bonded to one U4+ and four Y3+ atoms to form distorted SY4U square pyramids that share corners with seven OY3U tetrahedra, edges with four SY4U square pyramids, and edges with three OY3U tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent U4+ and three Y3+ atoms to form distorted SY3U2 square pyramids that share corners with seven OY4 tetrahedra, edges with four SY4U square pyramids, and edges with three OY3U tetrahedra. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent U4+ and three Y3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one U4+ and three Y3+ atoms to form OY3U tetrahedra that share corners with four SY4U square pyramids, corners with four OY3U tetrahedra, an edgeedge with one SY5 square pyramid, and edges with two equivalent OY2U2 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four SY3U2 square pyramids, corners with four OY4 tetrahedra, an edgeedge with one SY5 square pyramid, and edges with two equivalent OY3U tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two Y3+ atoms to form distorted OY2U2 tetrahedra that share corners with five SY4U square pyramids, corners with two equivalent OY2U2 tetrahedra, and edges with four OY3U tetrahedra. In the fourth O2- site, O2- is bonded to one U4+ and three Y3+ atoms to form OY3U tetrahedra that share corners with five SY4U square pyramids, corners with two equivalent OY3U tetrahedra, and edges with four OY4 tetrahedra. In the fifth O2- site, O2- is bonded to one U4+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with two equivalent SY4U square pyramids, corners with four OY3U tetrahedra, edges with three SY4U square pyramids, and edges with two equivalent OY2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent U4+ and two Y3+ atoms to form distorted OY2U2 tetrahedra that share corners with two equivalent SY3U2 square pyramids, corners with four OY3U tetrahedra, edges with three SY4U square pyramids, and edges with two equivalent OY3U tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1216250

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; Y4US5O3; O-S-U-Y

OSTI Identifier:

1686672

DOI:

https://doi.org/10.17188/1686672