Materials Data on RbAg4I5 by Materials Project

Abstract

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.65–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.63–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.62–3.90 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.82–3.03 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–2.98 Å. In the fourth Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–3.07 Å. In the fifth Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.05 Å. In the sixth Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–3.47 Å. In the ninth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted corner-sharing AgAgI4 tetrahedra. The Ag–Ag bond length is 3.06 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.12 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.43 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.80–3.36 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–I bond distances ranging from 2.76–2.87 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.01 Å. There are two shorter (2.73 Å) and one longer (3.23 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form a mixture of distorted edge and corner-sharing AgAgI4 tetrahedra. The Ag–Ag bond length is 2.91 Å. There are a spread of Ag–I bond distances ranging from 2.85–2.99 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted edge-sharing IRb2Ag2 trigonal pyramids. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ag1+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the eleventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted edge-sharing IRb2Ag2 trigonal pyramids. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted tetrahedral geometry to four Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms.