Materials Data on NaPrF4 by Materials Project
NaPrF4 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 distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.47 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 2.33–2.43 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 2.44–2.66 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.40–2.53 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.44–2.47 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the fourth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form distorted FNaPr3 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the fifth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the eighth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra.