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DOE OSTI2020

Materials Data on La5Si5I3 by Materials Project

La5Si5I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five Si+2.40- and three I1- atoms to form a mixture of distorted edge and face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.04–3.13 Å. There are two shorter (3.33 Å) and one longer (3.34 Å) La–I bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight Si+2.40- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. The La–I bond length is 3.38 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four Si+2.40- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.37–3.68 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to nine Si+2.40- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.16–3.28 Å. The La–I bond length is 3.39 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to four Si+2.40- and four I1- atoms. All La–Si bond lengths are 3.10 Å. There are a spread of La–I bond distances ranging from 3.42–3.56 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. The Si–Si bond length is 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six La3+ and three Si+2.40- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four La3+ atoms to form distorted corner-sharing ILa4 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La4Si4I3 by Materials Project

La4Si4I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 10-coordinate geometry to nine Si2- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.17–3.28 Å. The La–I bond length is 3.33 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to six Si2- and three I1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.20 Å. There are one shorter (3.31 Å) and two longer (3.37 Å) La–I bond lengths. In the third La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four Si2- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.39–3.59 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to five Si2- and three I1- atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.02–3.16 Å. There are two shorter (3.24 Å) and one longer (3.33 Å) La–I bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. The Si–Si bond length is 2.44 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗