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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2LaCl7 by Materials Project

Sr2LaCl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share a cornercorner with one SrCl7 pentagonal bipyramid, a cornercorner with one LaCl7 pentagonal bipyramid, edges with three equivalent SrCl7 pentagonal bipyramids, and edges with three equivalent LaCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.95–3.08 Å. La3+ is bonded to seven Cl1- atoms to form LaCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids and edges with six equivalent SrCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.85–2.90 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaCl7 by Materials Project

Sr2LaCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form SrCl7 pentagonal bipyramids that share corners with three equivalent LaCl6 octahedra, corners with two equivalent SrCl7 pentagonal bipyramids, and an edgeedge with one LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Cl bond distances ranging from 2.97–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.83–3.45 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with three equivalent SrCl7 pentagonal bipyramids and an edgeedge with one SrCl7 pentagonal bipyramid. 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 trigonal planar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaCl7 by Materials Project

Sr2LaCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–2.99 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 2.96–3.20 Å. In the third 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 2.93–3.19 Å. In the fourth 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 2.93–3.53 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.86 Å. In the second La3+ site, La3+ is bonded in a pentagonal pyramidal geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.75–2.88 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. 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 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaCl7 by Materials Project

Sr2LaCl7 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 3.07–3.37 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 3.04–3.41 Å. La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.78–2.92 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing ClSr3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing ClSr3La tetrahedra.

36 MATERIALS SCIENCE↗