Materials Data on Rb6Ga10Se20O61 by Materials Project

Abstract

Rb6Ga10Se20O61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.21–3.59 Å. In the fourth Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.19–3.59 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to one Se and seven O atoms. The Rb–Se bond length is 3.61 Å. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to one Se and eight O atoms. The Rb–Se bond length is 3.60 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.49 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.05 Å. In the second Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the third Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. In the fourth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. In the fifth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the seventh Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the eighth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the ninth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. In the tenth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.73 Å. In the fourth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the fifth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Se–O bond length. In the sixth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the seventh Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.71 Å) and one longer (1.79 Å) Se–O bond length. In the eighth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.71 Å) and one longer (1.78 Å) Se–O bond length. In the ninth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the tenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the twelfth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourteenth Se site, Se is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fifteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the sixteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. All Se–O bond lengths are 1.73 Å. In the seventeenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the eighteenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the nineteenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.73 Å. In the twentieth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.73 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Se atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one Se atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one Se atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fortieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the forty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the forty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fiftieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fifty-first O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the fifty-second O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the fifty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the fifty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the fifty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the fifty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb,