DOI: 10.17188/1266422
title: Materials Data on UTe4Br5 by Materials Project

description: UTe4Br5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.70–2.99 Å. In the second U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.71–2.98 Å. There are eight inequivalent Te+0.25- sites. In the first Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are two shorter (2.82 Å) and one longer (2.94 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.62–4.37 Å. In the second Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to three Te+0.25- and three Br1- atoms. There are one shorter (2.73 Å) and one longer (3.91 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.65–3.76 Å. In the third Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and six Br1- atoms. There are one shorter (2.79 Å) and one longer (3.73 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.59–4.51 Å. In the fourth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.46–4.24 Å. In the fifth Te+0.25- site, Te+0.25- is bonded in a 4-coordinate geometry to three Te+0.25- and two Br1- atoms. There are one shorter (2.70 Å) and one longer (3.89 Å) Te–Te bond lengths. There are one shorter (3.50 Å) and one longer (3.81 Å) Te–Br bond lengths. In the sixth Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and one Br1- atom. The Te–Br bond length is 3.40 Å. In the seventh Te+0.25- site, Te+0.25- is bonded in a 2-coordinate geometry to three Te+0.25- and five Br1- atoms. The Te–Te bond length is 2.64 Å. There are a spread of Te–Br bond distances ranging from 3.64–4.43 Å. In the eighth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.53–4.34 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and three Te+0.25- atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two U6+ and two equivalent Te+0.25- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and two Te+0.25- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two U6+ and two Te+0.25- atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and four Te+0.25- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one U6+ and three Te+0.25- atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and three Te+0.25- atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and two Te+0.25- atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms.