Materials Data on BaSr4Cl10 by Materials Project

BaSr4Cl10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are six shorter (3.14 Å) and two longer (3.22 Å) Ba–Cl bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.09 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of corner and edge-sharing ClBa3Sr tetrahedra. All Cl–Ba bond lengths are 3.14 Å. The Cl–Sr bond length is 3.05 Å. In the second Cl1- site, Cl1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form ClBaSr3 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClBa3Sr tetrahedra. In the third Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. The Cl–Sr bond length is 3.05 Å.