Materials Data on La6Zr8F47 by Materials Project
La6Zr8F47 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven F1- atoms to form distorted LaF7 pentagonal bipyramids that share corners with five ZrF6 octahedra and corners with two equivalent ZrF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of La–F bond distances ranging from 2.30–2.47 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.53 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.41–2.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.38–2.47 Å. There are four inequivalent Zr+3.62+ sites. In the first Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. In the second Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share a cornercorner with one ZrF6 octahedra and a cornercorner with one LaF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Zr–F bond distances ranging from 2.07–2.23 Å. In the third Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.08 Å. In the fourth Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+3.62+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fifteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventeenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the nineteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom.