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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 3.30–3.56 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 3.30–3.58 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.85–2.99 Å. There are seven 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 to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. 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 to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the sixth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 crystallizes in the monoclinic C2/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 3.25–3.56 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.88–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth 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 Ba2YBr7 by Materials Project

Ba2YBr7 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 Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.10–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.07–3.38 Å. Y3+ is bonded to six Br1- atoms to form distorted YBr6 pentagonal pyramids that share corners with four BaBr7 pentagonal bipyramids and edges with four BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.80–2.88 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.62 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 3.25–3.95 Å. In the fourth 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 3.21–3.95 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.74–2.83 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three 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 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three 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 distorted single-bond 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 distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirteenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–Br bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ba–Br bond distances ranging from 3.19–3.44 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two BaBr7 pentagonal bipyramids, edges with two BaBr7 pentagonal bipyramids, and faces with two BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.81–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-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 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 5-coordinate geometry to five Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.07–3.67 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 3.13–3.55 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 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 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. 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 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 1-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗