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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaNdF4 by Materials Project

NaNdF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are six shorter (2.56 Å) and three longer (2.58 Å) Na–F bond lengths. There are two 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. All Nd–F bond lengths are 2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Nd3+ atoms to form distorted FNa3Nd2 square pyramids that share corners with two equivalent FNa3Nd2 square pyramids, corners with six equivalent FNa2Nd2 tetrahedra, edges with four equivalent FNa3Nd2 square pyramids, and edges with six equivalent FNa2Nd2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form distorted FNa2Nd2 tetrahedra that share corners with three equivalent FNa3Nd2 square pyramids, corners with ten equivalent FNa2Nd2 tetrahedra, edges with three equivalent FNa3Nd2 square pyramids, and edges with two equivalent FNa2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNdF4 by Materials Project

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.

36 MATERIALS SCIENCE↗