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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.39–3.73 Å. Y3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.90–3.16 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYBr5 by Materials Project

BaYBr5 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 to seven Br1- atoms to form distorted BaBr7 hexagonal pyramids that share corners with five YBr6 octahedra and edges with two equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Br bond distances ranging from 3.09–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.18–3.77 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form distorted YBr6 octahedra that share a cornercorner with one BaBr7 hexagonal pyramid, edges with two equivalent BaBr7 hexagonal pyramids, and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.72–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with four equivalent BaBr7 hexagonal pyramids and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.69–2.96 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.85 Å. Y3+ is bonded to six Br1- atoms to form distorted edge-sharing YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.71–2.97 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ 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 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYBr5 by Materials Project

BaYBr5 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 Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.94 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 43–50°. There are a spread of Y–Br bond distances ranging from 2.74–2.82 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 43–50°. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. 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 3-coordinate geometry to one Ba2+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗