Materials Data on KNb4Ag(PS10)2 by Materials Project
KNb4Ag(PS10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of K–S bond distances ranging from 3.33–3.68 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.62 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 Å. Ag1+ is bonded in a 2-coordinate geometry to eight S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.47–3.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.10 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.06 Å. In the second S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Ag1+ and one P5+ atom. In the twelfth S+1.60- site, S+1.60- is bonded in a distorted T-shaped geometry to one K1+, one Ag1+, and one P5+ atom. In the thirteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventeenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom.