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DOE OSTI2020

Materials Data on BaLaI4 by Materials Project

BaLaI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.64 Å. La2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.36–3.43 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(LaI4)2 by Materials Project

Ba(LaI4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve I1- atoms to form distorted face-sharing BaI12 cuboctahedra. There are a spread of Ba–I bond distances ranging from 3.59–4.19 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.31–3.37 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.66 Å. La3+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.14–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one BaLaI5 sheet oriented in the (-1, 0, 1) direction. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent LaI7 pentagonal bipyramids, and faces with two equivalent BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.45–3.67 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.20–3.39 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaI7 by Materials Project

Ba2LaI7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.90 Å. La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.31–3.57 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing IBa2La2 tetrahedra. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form BaI7 pentagonal bipyramids that share corners with four equivalent LaI6 octahedra, edges with two equivalent LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ba–I bond distances ranging from 3.41–3.80 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of La–I bond distances ranging from 3.10–3.20 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the ninth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the tenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent LaI6 octahedra, edges with two equivalent LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Ba–I bond distances ranging from 3.43–3.73 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of La–I bond distances ranging from 3.09–3.24 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaI9 by Materials Project

Ba3LaI9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent BaI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, and edges with three BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.47–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.45–3.77 Å. In the third Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent BaI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with two equivalent LaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.44–3.64 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.86 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. In the sixth Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four BaI7 pentagonal bipyramids, an edgeedge with one LaI7 pentagonal bipyramid, and edges with two equivalent BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.43–3.76 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.21–3.50 Å. In the second La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share corners with four BaI7 pentagonal bipyramids and edges with three BaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.24–3.45 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eleventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the twelfth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the thirteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth I1- site, I1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–4.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–4.02 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.06–3.20 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.10–3.34 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with three equivalent LaI6 octahedra, corners with two equivalent LaI7 pentagonal bipyramids, and edges with two equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ba–I bond distances ranging from 3.50–3.87 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one LaI6 octahedra, corners with two equivalent BaI7 pentagonal bipyramids, an edgeedge with one LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of La–I bond distances ranging from 3.17–3.53 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one LaI7 pentagonal bipyramid, corners with three equivalent BaI7 pentagonal bipyramids, and an edgeedge with one LaI7 pentagonal bipyramid. There are a spread of La–I bond distances ranging from 3.09–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaI7 by Materials Project

Ba2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–4.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.12–3.20 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.11–3.21 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaI7 by Materials Project

Ba2LaI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.85 Å. La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.31 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the sixth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaI7 by Materials Project

Ba2LaI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–3.74 Å. La3+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.86 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5La3I19 by Materials Project

Ba5La3I19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four LaI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, and an edgeedge with one LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ba–I bond distances ranging from 3.42–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share a cornercorner with one LaI6 octahedra, a cornercorner with one BaI7 pentagonal bipyramid, and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ba–I bond distances ranging from 3.44–3.60 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–4.05 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with three equivalent BaI7 pentagonal bipyramids and an edgeedge with one BaI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.09–3.32 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid and a cornercorner with one BaI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.09–3.29 Å. In the third La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, an edgeedge with one BaI7 pentagonal bipyramid, and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of La–I bond distances ranging from 3.01–3.24 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.66–4.13 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.28–3.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗