Materials Data on Ba9La5Cl33 by Materials Project

Abstract

Ba9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first 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 3.19–3.52 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 3.19–3.73 Å. In the third 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 3.05–3.33 Å. In the fourth 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 3.20–3.52 Å. In the fifth 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 3.07–3.26 Å. In the sixth 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 3.22–3.55 Å. In the seventh 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 3.20–3.63 Å. In the eighth 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 3.04–3.19 Å. In the ninth 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 3.14–3.85 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.20 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 2.81–3.00 Å. In the fourth 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 2.83–2.99 Å. In the fifth 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 2.84–2.95 Å. There are thirty-three 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 to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh 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 twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted ClBa3La tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form distorted ClBa2La2 tetrahedra that share corners with ten ClBa4 tetrahedra and edges with four ClBa3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form distorted ClBa2La2 tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra.