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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Y2Br12 by Materials Project

Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Br1- atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.28–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.41 Å. Y3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.79–3.38 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Br12 by Materials Project

Ba3Y2Br12 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 Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.91 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.92 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Br bond distances ranging from 2.74–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Br bond distances ranging from 2.77–2.92 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Br12 by Materials Project

Ba3Y2Br12 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 six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two equivalent YBr6 octahedra, corners with two equivalent BaBr6 pentagonal pyramids, edges with two equivalent YBr6 octahedra, and an edgeedge with one BaBr6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Br bond distances ranging from 3.15–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.17–3.65 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two YBr6 octahedra, corners with two equivalent BaBr6 pentagonal pyramids, and edges with two YBr6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ba–Br bond distances ranging from 3.15–3.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share a cornercorner with one BaBr6 pentagonal pyramid and edges with three BaBr6 pentagonal pyramids. There are a spread of Y–Br bond distances ranging from 2.73–2.92 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with three BaBr6 pentagonal pyramids and an edgeedge with one BaBr6 pentagonal pyramid. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids.

36 MATERIALS SCIENCE↗