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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
K3Ni(NO2)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 2.76–3.02 Å. In the second 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 2.86–3.18 Å. In the third 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 2.87–3.17 Å. Ni2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Ni–O bond lengths. There are five inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second 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 third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one N3+ atom.