Title: Materials Data on Li2UBr6 by Materials Project

Abstract

Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–Br bond distances ranging from 2.77–2.86 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.78 Å) and four longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–Br bond distances ranging from 2.78–2.84 Å. In the fourth Li1+ site, Li1+ is bonded to sixmore » Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–Br bond distances ranging from 2.68–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–Br bond distances ranging from 2.69–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent UBr6 octahedra, edges with two equivalent UBr6 octahedra, and edges with three LiBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.75 Å) and two longer (2.99 Å) Li–Br bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–Br bond distances ranging from 2.68–2.97 Å. In the eighth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent UBr6 octahedra, edges with two equivalent UBr6 octahedra, and edges with three LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–Br bond distances ranging from 2.73–2.99 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.79 Å) and four longer (2.80 Å) U–Br bond lengths. In the second U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with four LiBr6 octahedra and edges with four LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.79 Å) and two longer (2.81 Å) U–Br bond lengths. In the third U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.80 Å) and four longer (2.82 Å) U–Br bond lengths. In the fourth U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of U–Br bond distances ranging from 2.79–2.82 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the seventh Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the eighth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the ninth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the eleventh Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the twelfth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-675872

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; Li2UBr6; Br-Li-U

OSTI Identifier:

1282871

DOI:

https://doi.org/10.17188/1282871