Materials Data on Ba17SrSm12Cl68 by Materials Project

Abstract

Ba17SrSm12Cl68 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Ba–Cl bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.59 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.58 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Sr–Cl bond lengths are 3.05 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.94 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Sm–Cl bond distances ranging from 2.79–2.93 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.86 Å) and four longer (2.89 Å) Sm–Cl bond lengths. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Sm–Cl bond lengths. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the third Cl site, Cl is bonded to four Ba atoms to form ClBa4 tetrahedra that share corners with twelve ClBa3Sm tetrahedra and edges with six ClBa2Sm2 tetrahedra. In the fourth Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the fifth Cl site, Cl is bonded to two equivalent Ba, one Sr, and one Sm atom to form a mixture of edge and corner-sharing ClBa2SrSm tetrahedra. In the sixth Cl site, Cl is bonded to two equivalent Ba and two equivalent Sm atoms to form ClBa2Sm2 tetrahedra that share corners with ten ClBa3Sm tetrahedra and edges with four ClBa4 tetrahedra. In the seventh Cl site, Cl is bonded to two equivalent Ba and two equivalent Sm atoms to form ClBa2Sm2 tetrahedra that share corners with ten ClBa3Sm tetrahedra and edges with four ClBa4 tetrahedra. In the eighth Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Ba and two Sm atoms. In the ninth Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Ba and two Sm atoms. In the tenth Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Sm atoms. In the eleventh Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Sm atoms.