Materials Data on Sr(SO5)2 by Materials Project

Abstract

Sr(SO5)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.23 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.23 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.24 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.21 Å. There are eight inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the third S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the seventh S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the eighth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twenty-first O site, O is bonded in a single-bond geometry to one S atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the thirtieth O site, O is bonded in a single-bond geometry to one S atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the thirty-third O site, O is bonded in a single-bond geometry to one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one O atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one O atom.