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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Na2K2NdF7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–2.84 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form face-sharing NaF6 octahedra. All Na–F bond lengths are 2.36 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form a mixture of distorted corner, edge, and face-sharing NaF6 pentagonal pyramids. There are three shorter (2.30 Å) and three longer (2.36 Å) Na–F bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are five shorter (2.44 Å) and four longer (2.48 Å) Nd–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Nd3+ atom. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form a mixture of distorted edge and face-sharing FK2Nd2 trigonal pyramids. In the third F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent K1+, two Na1+, and one Nd3+ atom.