Materials Data on Rb3P11 by Materials Project

Abstract

Rb3P11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Rb3P11 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.52–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent Rb1+ and eight P+0.27- atoms. Both Rb–Rb bond lengths are 3.37 Å. There are a spread of Rb–P bond distances ranging from 3.34–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.23–3.72 Å. There are eleven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded in a distorted T-shaped geometry to three P+0.27- atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) P–P bond lengths. In the second P+0.27- site, P+0.27- is bonded in a distorted T-shaped geometry to three P+0.27- atoms. The P–P bond length is 2.25 Å. In the third P+0.27- site, P+0.27- is bonded to two equivalent Rb1+ and three P+0.27- atoms to form distorted edge-sharing PRb2P3 trigonal bipyramids. Both P–P bond lengths are 2.20 Å. In the fourth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. Both P–P bond lengths are 2.24 Å. In the fifth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. In the sixth P+0.27- site, P+0.27- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three P+0.27- atoms. The P–P bond length is 2.26 Å. In the seventh P+0.27- site, P+0.27- is bonded to two equivalent Rb1+ and three P+0.27- atoms to form distorted edge-sharing PRb2P3 trigonal bipyramids. Both P–P bond lengths are 2.23 Å. In the eighth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. In the ninth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three P+0.27- atoms. There are one shorter (2.22 Å) and two longer (2.32 Å) P–P bond lengths. In the tenth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three P+0.27- atoms. Both P–P bond lengths are 2.32 Å. In the eleventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three Rb1+ and four P+0.27- atoms.