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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdF3 by Materials Project

NdF3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.82 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdF3 by Materials Project

NdF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdF3 by Materials Project

NdF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Nd3+ and one F1- atom. The F–F bond length is 2.52 Å. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded to six Nd3+ and six equivalent F1- atoms to form face-sharing FNd6F6 cuboctahedra.

36 MATERIALS SCIENCE↗