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All sourcesNASA NTRSDOE OSTI
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 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↗