Materials Data on Sr4LaCl11 by Materials Project
Sr4LaCl11 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 3.03–3.09 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. In the third 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 3.06–3.10 Å. In the fourth 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 3.06–3.11 Å. In the fifth 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 3.06–3.10 Å. In the sixth 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 3.06–3.10 Å. In the seventh 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 3.04–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.72 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to twelve Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.97–3.56 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eleven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.98–3.43 Å. There are twenty-two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClSr2La2Cl2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClSr4 tetrahedra, edges with seven ClSr2La2Cl2 tetrahedra, and faces with five ClSr2La2Cl2 tetrahedra. There are one shorter (3.19 Å) and one longer (3.24 Å) Cl–Cl bond lengths. In the seventh Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClSr4 tetrahedra, edges with seven ClSr4 tetrahedra, and faces with five ClLa4Cl4 tetrahedra. There are one shorter (3.18 Å) and one longer (3.26 Å) Cl–Cl bond lengths. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+, four La3+, and eight Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 2.97–3.06 Å. In the ninth Cl1- site, Cl1- is bonded to four La3+ and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClLa4Cl4 tetrahedra. There are one shorter (2.98 Å) and one longer (3.06 Å) Cl–Cl bond lengths. In the tenth Cl1- site, Cl1- is bonded to four La3+ and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClLa4Cl4 tetrahedra. There are one shorter (3.00 Å) and one longer (3.03 Å) Cl–Cl bond lengths. In the eleventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three La3+ and eight Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.17–3.26 Å. In the twelfth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClLa4Cl4 tetrahedra, edges with seven ClSr4 tetrahedra, and faces with five ClLa4Cl4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClSr2La2Cl2 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr2La2Cl2 tetrahedra and edges with six ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr2La2Cl2 tetrahedra and edges with six ClSr4 tetrahedra. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twentieth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra.