Materials Data on KBiN(ClO)3 by Materials Project
KBiN(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.95–3.38 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.44 Å. Bi3+ is bonded to two O2- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing BiCl5O2 pentagonal bipyramids. There are one shorter (2.67 Å) and one longer (2.69 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.56–3.27 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Bi3+ atoms.