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DOE OSTI2020

Materials Data on InBr3 by Materials Project

InBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one InBr3 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Br1- atoms to form edge-sharing InBr6 octahedra. All In–Br bond lengths are 2.73 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Th(InBr3)2 by Materials Project

Th(InBr3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Th(InBr3)2 ribbons oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.90–3.15 Å. In1+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.39–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Th4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Th4+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Th4+ and two equivalent In1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti2(InBr3)3 by Materials Project

Ti2(InBr3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Ti2(InBr3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.64 Å. In the second Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.53–2.63 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.21 Å) and two longer (3.23 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.40 Å) and two longer (3.41 Å) In–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr(InBr3)2 by Materials Project

Zr(InBr3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Zr–Br bond lengths. In the second Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. All Zr–Br bond lengths are 2.65 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.52 Å) and one longer (3.53 Å) In–Br bond lengths. In the second In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.51–3.54 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗