DOI: 10.17188/1719766
title: Materials Data on K2BaNb2S11 by Materials Project

description: K2BaNb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.11–3.65 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.20–3.71 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.18–3.87 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.17–3.67 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.69 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.28–2.91 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.28–2.80 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.85 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.85 Å. There are twenty-two inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.07 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the third S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, one Ba2+, and two Nb5+ atoms. In the fifth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.07 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, two Ba2+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the seventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Nb5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one Nb5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one Nb5+ atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Nb5+, and one S+1.27- atom. In the twelfth S+1.27- site, S+1.27- is bonded in a distorted see-saw-like geometry to one K1+, one Ba2+, and two Nb5+ atoms. In the thirteenth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourteenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.07 Å. In the fifteenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, one Nb5+, and one S+1.27- atom. In the sixteenth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+, two Nb5+, and one S+1.27- atom. In the seventeenth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the eighteenth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Nb5+, and one S+1.27- atom. In the nineteenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one S+1.27- atom. In the twentieth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.27- atom. In the twenty-first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, two Ba2+, and one Nb5+ atom. In the twenty-second S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to one K1+, one Ba2+, two Nb5+, and one S+1.27- atom.