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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In5Br7 by Materials Project

In5Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.19 Å. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.03–3.46 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.14 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.49 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.45 Å. In the eighth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.47 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.62–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.65 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the thirteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Br7 by Materials Project

In5Br7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.41 Å. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.58–2.64 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.11 Å) and one longer (3.26 Å) In–Br bond lengths. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to one Br1- atom. The In–Br bond length is 3.02 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. Both In–Br bond lengths are 3.17 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.63 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.07 Å) and one longer (3.43 Å) In–Br bond lengths. In the eighth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.65 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.08–3.53 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.65 Å. In the twelfth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.15 Å) In–Br bond lengths. In the thirteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) In–Br bond lengths. In the fourteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) In–Br bond lengths. In the fifteenth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.15–3.43 Å. In the sixteenth In+1.40+ site, In+1.40+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.56 Å. In the seventeenth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.11–3.53 Å. In the eighteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. In the nineteenth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the twentieth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.05 Å) and one longer (3.38 Å) In–Br bond lengths. There are twenty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the eighth Br1- site, Br1- is bonded to four In+1.40+ atoms to form edge-sharing BrIn4 tetrahedra. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the twelfth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fifteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the seventeenth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the nineteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the twentieth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-second Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twenty-fourth Br1- site, Br1- is bonded to four In+1.40+ atoms to form edge-sharing BrIn4 tetrahedra. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three In+1.40+ atoms.

36 MATERIALS SCIENCE↗