Materials Data on Nd3Si2ClO8 by Materials Project
Nd3Si2O8Cl 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 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.44–2.89 Å. The Nd–Cl bond length is 2.87 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.56–2.70 Å. The Nd–Cl bond length is 2.90 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.