Materials Data on Nd3O2F5 by Materials Project

Abstract

Nd3O2F5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing NdO3F4 pentagonal bipyramids. There are two shorter (2.25 Å) and one longer (2.43 Å) Nd–O bond lengths. There are a spread of Nd–F bond distances ranging from 2.44–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. Both Nd–O bond lengths are 2.31 Å. There are a spread of Nd–F bond distances ranging from 2.47–2.73 Å. In the third Nd3+ site, Nd3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing NdO3F4 hexagonal pyramids. There are one shorter (2.25 Å) and two longer (2.33 Å) Nd–O bond lengths. There are one shorter (2.36 Å) and three longer (2.52 Å) Nd–F bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Nd–O bond length is 2.43 Å. There are a spread of Nd–F bond distances ranging from 2.22–2.42 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.51 Å. There are two shorter (2.50 Å) and one longer (2.55 Å) Nd–F bond lengths. In the sixth Nd3+ site, Nd3+ is bonded to one O2- and six F1- atoms to form distorted NdOF6 hexagonal pyramids that share corners with four equivalent NdO3F4 pentagonal bipyramids and edges with two equivalent NdOF6 hexagonal pyramids. The Nd–O bond length is 2.22 Å. There are a spread of Nd–F bond distances ranging from 2.35–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ and one F1- atom. The O–F bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ and one O2- atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Nd3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Nd3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.