Materials Data on Cs3Er5(PS4)6 by Materials Project

Abstract

Cs3Er5(PS4)6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.08 Å. There are five inequivalent Er3+ sites. In the first 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 2.79–3.07 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 2.76–3.22 Å. In the third 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 2.77–3.23 Å. In the fourth 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 2.80–3.00 Å. In the fifth 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 2.81–2.99 Å. There are six 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 2.03–2.08 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 2.02–2.08 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 2.03–2.07 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Er3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Er3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom.