DOI: 10.17188/1711294
title: Materials Data on Rb6U3Sb2(PS4)8 by Materials Project

description: Rb6U3Sb2(PS4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.91 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.92 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.90 Å) U–S bond lengths. Sb is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.00 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 1.98–2.09 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 2.02–2.09 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 2.02–2.09 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 2.02–2.09 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two U6+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two U6+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Sb, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Sb, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sb, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom.