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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.95 Å. La3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2Br8 by Materials Project

BaLa2Br8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.25 Å) and four longer (3.70 Å) Ba–Br bond lengths. La3+ is bonded to seven Br1- atoms to form a mixture of edge and corner-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.84–3.16 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.31 Å) and two longer (3.39 Å) Ba–Br bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–3.28 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.17–3.53 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.08–3.18 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La2Br12 by Materials Project

Ba3La2Br12 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 Br1- atoms. All Ba–Br bond lengths are 3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Br1- atoms to form BaBr12 cuboctahedra that share corners with two equivalent BaBr12 cuboctahedra, edges with five equivalent BaBr12 cuboctahedra, edges with four equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.69–3.78 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with four equivalent BaBr12 cuboctahedra, an edgeedge with one LaBr7 pentagonal bipyramid, and faces with two equivalent BaBr12 cuboctahedra. There are a spread of La–Br bond distances ranging from 2.98–3.08 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2Br8 by Materials Project

BaLa2Br8 crystallizes in the monoclinic P2/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 3.25–3.51 Å. La3+ is bonded to six Br1- atoms to form distorted edge-sharing LaBr6 octahedra. There are a spread of La–Br bond distances ranging from 2.81–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaBr9 by Materials Project

Ba3LaBr9 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 Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids and an edgeedge with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.24–3.38 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 3.23–3.51 Å. In the third Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids, an edgeedge with one BaBr7 pentagonal bipyramid, and edges with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.20–3.40 Å. In the fourth 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 3.22–3.59 Å. In the fifth 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 3.21–3.51 Å. In the sixth 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 3.19–3.51 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.97–3.24 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share corners with four BaBr7 pentagonal bipyramids and edges with two equivalent BaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.00–3.20 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing BrBa3La tetrahedra. In the second Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the eleventh Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗