Materials Data on K4Nb2S10O by Materials Project

Abstract

K4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.15–3.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.69 Å. The K–O bond length is 2.89 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.70 Å. The K–O bond length is 3.31 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. The K–O bond length is 2.66 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to six S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.49–2.92 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.88 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four K1+ and two Nb5+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, two Nb5+, and one S+1.20- atom. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.