DOI: 10.17188/1283827
title: Materials Data on K6Yb3(PS4)5 by Materials Project

description: K6Yb3(PS4)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.55 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.42 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.60 Å. In the fourth K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 hexagonal pyramids that share corners with three YbS6 pentagonal pyramids, a cornercorner with one PS4 tetrahedra, an edgeedge with one KS7 hexagonal pyramid, an edgeedge with one YbS6 pentagonal pyramid, and edges with three PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.75 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.54 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share a cornercorner with one KS7 hexagonal pyramid, an edgeedge with one KS7 hexagonal pyramid, and edges with three PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.80–2.85 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.88–2.98 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with two equivalent KS7 hexagonal pyramids and edges with three PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.84 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS7 hexagonal pyramid and edges with two YbS6 pentagonal pyramids. There are three shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS7 hexagonal pyramid, an edgeedge with one KS7 hexagonal pyramid, and an edgeedge with one YbS6 pentagonal pyramid. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one YbS6 pentagonal pyramid. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS7 hexagonal pyramid and an edgeedge with one YbS6 pentagonal pyramid. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one YbS6 pentagonal pyramid. There are one shorter (2.03 Å) and three longer (2.05 Å) P–S bond lengths. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the fourth S2- site, S2- is bonded to two K1+, one Yb3+, and one P5+ atom to form distorted corner-sharing SK2YbP trigonal pyramids. In the fifth S2- site, S2- is bonded to two K1+, one Yb3+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SK2YbP trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Yb3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the ninth S2- site, S2- is bonded to two K1+, one Yb3+, and one P5+ atom to form distorted corner-sharing SK2YbP trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Yb3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to one K1+, one Yb3+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Yb3+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded to two K1+, one Yb3+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SK2YbP trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Yb3+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Yb3+, and one P5+ atom.