DOI: 10.17188/1277036
title: Materials Data on Rb3Er3(PS4)4 by Materials Project

description: Rb3Er3(PS4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.99 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.02 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.09 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. There are four 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 2.04–2.07 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 2.03–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Er3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Rb1+, two Er3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, two Er3+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom.