Materials Data on Tl2Br3 by Materials Project

Abstract

Tl(Tl5Br8)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ramor molecules and one Tl5Br8 framework. In the Tl5Br8 framework, there are eighteen inequivalent Tl sites. In the first Tl site, Tl is bonded in a 3-coordinate geometry to three Br atoms. There are a spread of Tl–Br bond distances ranging from 3.23–3.32 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to two Br atoms. There are one shorter (3.35 Å) and one longer (3.40 Å) Tl–Br bond lengths. In the third Tl site, Tl is bonded in a 3-coordinate geometry to four Br atoms. There are a spread of Tl–Br bond distances ranging from 3.34–3.42 Å. In the fourth Tl site, Tl is bonded in a distorted T-shaped geometry to three Br atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.36 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to three Br atoms. There are a spread of Tl–Br bond distances ranging from 3.33–3.39 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to one Br atom. The Tl–Br bond length is 3.38 Å. In the seventh Tl site, Tl is bonded in a 4-coordinate geometry to four Br atoms. There are a spread of Tl–Br bond distances ranging from 3.28–3.43 Å. In the eighth Tl site, Tl is bonded in a 1-coordinate geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 3.30–3.49 Å. In the ninth Tl site, Tl is bonded in a 2-coordinate geometry to four Br atoms. There are a spread of Tl–Br bond distances ranging from 3.35–3.48 Å. In the tenth Tl site, Tl is bonded in a 4-coordinate geometry to four Br atoms. There are a spread of Tl–Br bond distances ranging from 3.23–3.38 Å. In the eleventh Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 2.69–2.91 Å. In the twelfth Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 2.76–2.88 Å. In the thirteenth Tl site, Tl is bonded in a 1-coordinate geometry to one Br atom. The Tl–Br bond length is 3.41 Å. In the fourteenth Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 2.75–2.86 Å. In the fifteenth Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 2.75–2.86 Å. In the sixteenth Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.79 Å) and four longer (2.80 Å) Tl–Br bond lengths. In the seventeenth Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 2.79–2.83 Å. In the eighteenth Tl site, Tl is bonded in an octahedral geometry to six Br atoms. There are a spread of Tl–Br bond distances ranging from 2.69–3.07 Å. There are twenty-four inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to four Tl atoms. In the second Br site, Br is bonded in a distorted linear geometry to two Tl atoms. In the third Br site, Br is bonded in a distorted single-bond geometry to four Tl atoms. In the fourth Br site, Br is bonded in a single-bond geometry to one Tl atom. In the fifth Br site, Br is bonded in a distorted single-bond geometry to three Tl atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to two Tl atoms. In the seventh Br site, Br is bonded in a 2-coordinate geometry to four Tl atoms. In the eighth Br site, Br is bonded in a distorted single-bond geometry to three Tl atoms. In the ninth Br site, Br is bonded in a 1-coordinate geometry to three Tl atoms. In the tenth Br site, Br is bonded in a distorted linear geometry to two Tl atoms. In the eleventh Br site, Br is bonded in a single-bond geometry to one Tl atom. In the twelfth Br site, Br is bonded in a 1-coordinate geometry to three Tl atoms. In the thirteenth Br site, Br is bonded in a distorted bent 150 degrees geometry to two Tl atoms. In the fourteenth Br site, Br is bonded in a distorted single-bond geometry to four Tl atoms. In the fifteenth Br site, Br is bonded in a single-bond geometry to one Tl atom. In the sixteenth Br site, Br is bonded in a single-bond geometry to one Tl atom. In the seventeenth Br site, Br is bonded in a single-bond geometry to one Tl atom. In the eighteenth Br site, Br is bonded in a 5-coordinate geometry to five Tl atoms. In the nineteenth Br site, Br is bonded in a single-bond geometry to one Tl atom. In the twentieth Br site, Br is bonded in a distorted bent 150 degrees geometry to two Tl atoms. In the twenty-first Br site, Br is bonded in a 2-coordinate geometry to two Tl atoms. In the twenty-second Br site, Br is bonded in a single-bond geometry to two Tl atoms. In the twenty-third Br site, Br is bonded in a 3-coordinate geometry to three Tl atoms. In the twenty-fourth Br site, Br is bonded in a 3-coordinate geometry to three Tl atoms.