Materials Data on Rb4LiZr3H2F19 by Materials Project

Abstract

Rb4LiZr3H2F19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.74–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.72–3.18 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.91–3.43 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Li–F bond distances ranging from 1.92–2.30 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.18 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent LiF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Zr–F bond distances ranging from 2.03–2.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.36 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one H1+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one H1+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom.