Materials Data on KCd(BO2)3 by Materials Project

Abstract

KCd(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. Cd2+ is bonded to five O2- atoms to form edge-sharing CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.43 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one B3+ atom.