Materials Data on NdBMoO6 by Materials Project

NdMoBO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.58 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.41 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom.