Materials Data on BaLu2F8 by Materials Project
BaLu2F8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded to two Ba2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Lu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms.