Materials Data on CsLa6FeI10 by Materials Project

CsLa6FeI10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.39 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.39 Å. There are eight inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–I bond distances ranging from 3.29–3.74 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–I bond distances ranging from 3.29–3.74 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of distorted corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. The La–Fe bond length is 2.66 Å. There are a spread of La–I bond distances ranging from 3.28–3.61 Å. In the fourth La site, La is bonded to one Fe and five I atoms to form a mixture of distorted corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. The La–Fe bond length is 2.66 Å. There are a spread of La–I bond distances ranging from 3.28–3.61 Å. In the fifth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.51 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.50 Å. In the seventh La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.22–3.53 Å. In the eighth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.22–3.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six La atoms to form FeLa6 octahedra that share an edgeedge with one ICsLa3 tetrahedra. In the second Fe site, Fe is bonded to six La atoms to form FeLa6 octahedra that share a cornercorner with one ICsLa3 tetrahedra. There are twelve inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the second I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three La atoms. In the sixth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three La atoms. In the seventh I site, I is bonded to one Cs and three La atoms to form distorted ICsLa3 tetrahedra that share a cornercorner with one FeLa6 octahedra and an edgeedge with one FeLa6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to one Cs and two La atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to one Cs and two La atoms.