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All sourcesNASA NTRSDOE OSTI
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 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 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↗