Materials Data on Na5Ga3F14 by Materials Project
Na5Ga3F14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.81 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.50–2.88 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ga–F bond distances ranging from 1.90–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ga–F bond distances ranging from 1.88–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.90–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Ga3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form distorted corner-sharing FNa3Ga tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one Ga3+ atom.