Materials Data on Nd4B4O11F2 by Materials Project
Nd4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. The Nd–F bond length is 2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.52 Å. There are a spread of Nd–F bond distances ranging from 2.57–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to four Nd3+ atoms.