Materials Data on NaGdF4 by Materials Project

Abstract

NaGdF4 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 2.25–2.67 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 2.26–2.49 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 2.32–2.66 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.42 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.36–2.41 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the seventh F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra.