Materials Data on K2BaNi(NO2)6 by Materials Project

Abstract

K2Ba(NO2)6Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one nickel molecule and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.02–3.41 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.50 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.28 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the sixth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom.