Materials Data on La6CoCl11 by Materials Project

La6Cl11Co crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.00 Å. There are a spread of La–Cl bond distances ranging from 2.77–3.34 Å. In the second La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.05 Å. There are a spread of La–Cl bond distances ranging from 2.88–3.21 Å. In the third La site, La is bonded to one Co and six Cl atoms to form distorted corner-sharing LaCoCl6 pentagonal bipyramids. The La–Co bond length is 2.45 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.20 Å. Co is bonded to six La atoms to form CoLa6 octahedra that share corners with four equivalent ClLa4 tetrahedra and edges with two equivalent ClLa4 tetrahedra. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three La atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three La atoms. In the third Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fourth Cl site, Cl is bonded in a see-saw-like geometry to four La atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four La atoms. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to four La atoms. In the seventh Cl site, Cl is bonded to four La atoms to form distorted ClLa4 tetrahedra that share corners with two equivalent CoLa6 octahedra, an edgeedge with one CoLa6 octahedra, and an edgeedge with one ClLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–41°.