Materials Data on K12Ag4As8CSe20O by Materials Project

Abstract

K12Ag4CAs8Se20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.87 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–4.09 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The K–Ag bond length is 3.50 Å. There are a spread of K–Se bond distances ranging from 3.35–3.80 Å. In the sixth K1+ site, K1+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.40–3.79 Å. The K–O bond length is 2.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.94 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.87 Å. In the ninth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgKSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.24–3.56 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.26–3.58 Å. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.27–3.62 Å. The K–O bond length is 2.61 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.65 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one K1+ and four Se2- atoms to form distorted AgKSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.70–2.80 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgKSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.88 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 Å. C4+ is bonded in a single-bond geometry to one Se2- atom. The C–Se bond length is 1.72 Å. There are eight inequivalent As+2.75+ sites. In the first As+2.75+ site, As+2.75+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–3.08 Å. In the second As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. In the third As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.45 Å. In the fourth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.47 Å. In the fifth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.56 Å. In the sixth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.53 Å. In the seventh As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.51 Å. In the eighth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.49 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+2.75+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the eleventh Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one C4+, and one As+2.75+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to two K1+, one As+2.75+, and one O2- atom. The Se–O bond length is 1.77 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se2- atom.