Materials Data on KNb2(PS6)2 by Materials Project

Abstract

KNb2(PS6)2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.59 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.54–2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.64 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. All P–S bond lengths are 2.06 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.04 Å. In the fifth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the seventh S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the ninth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the tenth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the eleventh S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the twelfth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom.