Materials Data on Rb8Cu6As8S19 by Materials Project

Abstract

Rb8Cu6As8S19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.77 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one Cu1+ and eight S2- atoms. The Rb–Cu bond length is 3.28 Å. There are a spread of Rb–S bond distances ranging from 3.25–3.85 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.70 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.97 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.63 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.88 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.08 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.35 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.34 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.33 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.36 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. In the fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.34 Å. In the sixth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. In the seventh As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the eighth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two Cu1+, and one As3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+, two Cu1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Cu1+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Cu1+, and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two Cu1+, and one As3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two As3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two As3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one As3+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two As3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, one Cu1+, and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom.