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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.57 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.98 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.31–3.77 Å. La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–2.92 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (3.13 Å) and two longer (3.21 Å) Ba–Cl bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.75–3.08 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with four equivalent LaCl6 octahedra, edges with two equivalent LaCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Cl bond distances ranging from 3.04–3.34 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent LaCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of La–Cl bond distances ranging from 2.72–2.85 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.76–3.00 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.17 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 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 in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.26–3.67 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–3.24 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.79–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.73 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.12 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.10 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted edge-sharing ClBa3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 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 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of La–Cl bond distances ranging from 2.72–2.82 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of La–Cl bond distances ranging from 2.70–2.84 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–3.30 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.73–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.11 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the ninth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two La3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fifteenth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. There are a spread of La–Cl bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form distorted corner-sharing LaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–Cl bond distances ranging from 2.75–2.97 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗