Materials Data on NaNdF4 by Materials Project

Abstract

NaNdF4 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 2.28–2.58 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 2.29–2.46 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 2.39–2.67 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.42–2.45 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the fourth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the fifth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNaNd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNaNd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNaNd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra.