Materials Data on Ba9Sm6Cl34 by Materials Project
Ba9Sm6Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two 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 3.13–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. All Sm–Cl bond lengths are 2.87 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.92 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sm+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted edge and corner-sharing ClBa3Sm tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of edge and corner-sharing ClBa2Sm2 tetrahedra.