Materials Data on NaLaF4 by Materials Project
NaLaF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.97 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.43–2.56 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.45–2.50 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of corner and edge-sharing FNa2La2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two La3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the fourth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra.