Materials Data on NaPuF4 by Materials Project

NaPuF4 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 2.31–2.64 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 2.30–2.54 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 2.37–2.92 Å. There are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.39–2.47 Å. In the second Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.49 Å. In the third Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.47 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of corner and edge-sharing FNa2Pu2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Pu3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the ninth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra.