Materials Data on K3Gd3(PS4)4 by Materials Project

K3Gd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.28–3.67 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.43 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.12 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Gd3+, and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two Gd3+, and one P5+ atom to form distorted corner-sharing SKGd2P trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Gd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Gd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Gd3+, and one P5+ atom.

K₃Gd₃(PS₄)₄ 结晶于单斜晶系C2/c空间群。该结构为三维网状骨架结构。存在两类非等价的钾离子(K⁺)位点：在第一类K⁺位点中，K⁺采取八配位几何构型，与8个硫离子(S²⁻)成键，K-S键的键长分布范围为3.28~3.67 Å；在第二类K⁺位点中，K⁺采取体心立方配位几何构型，与8个S²⁻成键，K-S键键长分布范围为3.24~3.43 Å。存在两类非等价的钆离子(Gd³⁺)位点：在第一类Gd³⁺位点中，Gd³⁺采取八配位几何构型，与8个S²⁻成键，Gd-S键键长分布范围为2.80~3.12 Å；在第二类Gd³⁺位点中，Gd³⁺采取八配位几何构型，与8个S²⁻成键，Gd-S键键长分布范围为2.87~3.09 Å。存在两类非等价的磷离子(P⁵⁺)位点：在第一类P⁵⁺位点中，P⁵⁺采取四面体几何构型，与4个S²⁻成键，P-S键键长分布范围为2.04~2.09 Å；在第二类P⁵⁺位点中，P⁵⁺采取四面体几何构型，与4个S²⁻成键，P-S键键长分布范围为2.04~2.08 Å。存在八类非等价的硫离子(S²⁻)位点：在第一类S²⁻位点中，S²⁻采取四配位几何构型，与2个K⁺、1个Gd³⁺和1个P⁵⁺成键；在第二类S²⁻位点中，S²⁻采取畸变矩形跷跷板状几何构型，与1个K⁺、2个等价的Gd³⁺和1个P⁵⁺成键；在第三类S²⁻位点中，S²⁻与1个K⁺、2个Gd³⁺和1个P⁵⁺成键，形成共顶点的SKGd₂P三角锥结构；在第四类S²⁻位点中，S²⁻采取畸变矩形跷跷板状几何构型，与2个K⁺、1个Gd³⁺和1个P⁵⁺成键；在第五类S²⁻位点中，S²⁻采取四配位几何构型，与2个K⁺、1个Gd³⁺和1个P⁵⁺成键；在第六类S²⁻位点中，S²⁻采取四配位几何构型，与2个等价的K⁺、1个Gd³⁺和1个P⁵⁺成键；在第七类S²⁻位点中，S²⁻采取畸变矩形跷跷板状几何构型，与3个Gd³⁺和1个P⁵⁺成键；在第八类S²⁻位点中，S²⁻采取畸变矩形跷跷板状几何构型，与2个等价的K⁺、1个Gd³⁺和1个P⁵⁺成键。