Materials Data on Ba4Sm3Cl16 by Materials Project
Ba4Sm3Cl16 crystallizes in the trigonal R-3 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 3.10–3.65 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 3.15–3.56 Å. 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 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of corner and edge-sharing ClBa2Sm2 tetrahedra.