Materials Data on GdZr3F15 by Materials Project

Abstract

GdZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.38 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.35 Å. There are six 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 2.06–2.37 Å. In the second 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 2.05–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 Å. In the fourth 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 2.04–2.32 Å. In the fifth 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 2.06–2.31 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.06 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom.