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DOE OSTI2020

Materials Data on BaYI5 by Materials Project

BaYI5 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 YI6 octahedra, edges with two equivalent YI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–I bond distances ranging from 3.42–3.68 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with two equivalent YI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Y–I bond distances ranging from 2.98–3.08 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYI5 by Materials Project

BaYI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.24 Å. Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–I bond distances ranging from 2.98–3.11 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 Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYI5 by Materials Project

BaYI5 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 3.62–4.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.14–3.43 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 Y3+ atoms. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YI7 by Materials Project

Ba2YI7 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 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.32–3.76 Å. In the second 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 3.33–3.86 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.00–3.13 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 Y3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YI7 by Materials Project

Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 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 Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(YI6)2 by Materials Project

Ba3(YI6)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded to twelve I1- atoms to form distorted BaI12 cuboctahedra that share corners with two equivalent BaI12 cuboctahedra, edges with five equivalent BaI12 cuboctahedra, edges with four equivalent YI7 pentagonal bipyramids, and faces with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.90–4.04 Å. Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share edges with four equivalent BaI12 cuboctahedra, an edgeedge with one YI7 pentagonal bipyramid, and faces with two equivalent BaI12 cuboctahedra. There are a spread of Y–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing IBa2Y2 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYI5 by Materials Project

BaYI5 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 5-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.45–4.28 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 hexagonal pyramids that share corners with six YI6 octahedra and an edgeedge with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ba–I bond distances ranging from 3.51–3.91 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with three equivalent BaI7 hexagonal pyramids, corners with two equivalent YI6 octahedra, and an edgeedge with one BaI7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Y–I bond distances ranging from 3.00–3.25 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with three equivalent BaI7 hexagonal pyramids and corners with two equivalent YI6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Y–I bond distances ranging from 2.96–3.15 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 Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Y3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a trigonal planar geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the ninth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YI9 by Materials Project

Ba3YI9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the fifth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YI9 by Materials Project

Ba3YI9 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 YI7 pentagonal bipyramids and an edgeedge with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.45–3.62 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 3.44–3.80 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 YI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.42–3.63 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 3.45–3.84 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 3.42–3.76 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.40–3.78 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.06–3.43 Å. In the second Y3+ site, Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share corners with four BaI7 pentagonal bipyramids and edges with two equivalent BaI7 pentagonal bipyramids. There are a spread of Y–I bond distances ranging from 3.11–3.42 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing IBa3Y tetrahedra. In the second I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing IBa3Y tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing IBa3Y tetrahedra. In the eleventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing IBa3Y 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 distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the eighteenth I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYI5 by Materials Project

BaYI5 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 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.86 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 3.58–4.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.94–3.17 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.97–3.18 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YI7 by Materials Project

Ba2YI7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 YI6 pentagonal pyramids, edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent YI6 pentagonal pyramids, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.35–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent YI6 pentagonal pyramids, edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent YI6 pentagonal pyramids, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.32–3.64 Å. Y3+ is bonded to six I1- atoms to form distorted YI6 pentagonal pyramids that share corners with four BaI7 pentagonal bipyramids and edges with four BaI7 pentagonal bipyramids. There are a spread of Y–I bond distances ranging from 3.05–3.12 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YI7 by Materials Project

Ba2YI7 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 3.55–3.86 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 3.56–3.86 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Y–I bond distances ranging from 3.09–3.24 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of corner and edge-sharing IBa3Y tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of corner and edge-sharing IBa3Y tetrahedra. In the sixth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(YI6)2 by Materials Project

Ba3(YI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 3.47–4.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–3.90 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 3.46–3.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Y–I bond distances ranging from 2.94–3.23 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Y–I bond distances ranging from 3.00–3.14 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a distorted water-like geometry to two Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYI5 by Materials Project

BaYI5 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 3.64–3.99 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 3.62–3.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–I bond distances ranging from 2.96–3.06 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–I bond distances ranging from 2.98–3.15 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 Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(YI6)2 by Materials Project

Ba3(YI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five I1- atoms to form distorted BaI5 square pyramids that share corners with three YI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, and an edgeedge with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Ba–I bond distances ranging from 3.35–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with two YI6 octahedra, a cornercorner with one BaI5 square pyramid, and edges with two YI6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ba–I bond distances ranging from 3.39–3.63 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, a cornercorner with one BaI5 square pyramid, an edgeedge with one BaI6 pentagonal pyramid, and an edgeedge with one BaI5 square pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.14 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, corners with two equivalent BaI5 square pyramids, and an edgeedge with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YI7 by Materials Project

Ba2YI7 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 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.14 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 3.50–3.80 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 3.49–3.91 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 3.50–4.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.02–3.07 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.01–3.09 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Y3I19 by Materials Project

Ba5Y3I19 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 in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–4.06 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share a cornercorner with one YI6 octahedra and edges with two YI6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ba–I bond distances ranging from 3.43–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–4.23 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share an edgeedge with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.96–3.10 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with two equivalent YI6 octahedra and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–I bond distances ranging from 2.96–3.09 Å. In the third Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.98–3.16 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the seventeenth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the nineteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗