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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.88–3.52 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.78–3.02 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ 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 Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.57 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 2.88–2.94 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 2.88–2.95 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with four equivalent LaCl6 octahedra, edges with two equivalent LaCl6 octahedra, and edges with two equivalent SrCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Sr–Cl bond distances ranging from 2.86–3.29 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent LaCl6 octahedra, corners with four equivalent SrCl7 pentagonal bipyramids, and edges with two equivalent SrCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of La–Cl bond distances ranging from 2.73–2.84 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to one Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded to six Cl1- atoms to form edge-sharing SrCl6 octahedra. There are a spread of Sr–Cl bond distances ranging from 2.87–3.05 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.03 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.86–3.27 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.90–3.00 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.96–3.30 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.95–3.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.71–2.98 Å. In the second La3+ site, 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 2.80–3.02 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.95–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.39 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 2.79–3.20 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 2.77–3.13 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ 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 Sr2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.64 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.88–2.94 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗