DOI: 10.17188/1307620
title: Materials Data on Ca9La5Cl33 by Materials Project

description: Ca9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.90–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.85–3.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.19 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.88–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.78–2.99 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 3.00–3.45 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.87–3.40 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.02 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.86–3.24 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 2.83–3.22 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 2.81–3.12 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 2.84–3.01 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 2.84–3.03 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 2.85–2.96 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Ca2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form distorted ClCa4 tetrahedra that share corners with eight ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of distorted corner and edge-sharing ClCa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with nine ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with five ClCa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.