Materials Data on K4Ba2N7O16 by Materials Project
K4Ba2N7O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (3.03 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.02 Å) and four longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.00 Å) and four longer (3.09 Å) Ba–O bond lengths. There are seven inequivalent N+3.43+ sites. In the first N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the fourth N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the fifth N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the sixth N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the seventh N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ba2+, and one O2- atom. The O–O bond length is 1.35 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N+3.43+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, and one N+3.43+ atom.