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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4N2O5 by Materials Project

K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.19 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.47–2.91 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4N2O5 by Materials Project

K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.60–3.06 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the fourth 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 2.61–3.02 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4N2O5 by Materials Project

K4N2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four equivalent KO7 hexagonal pyramids, corners with two equivalent KO6 octahedra, and faces with four equivalent KO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.57 Å) and four longer (3.04 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.69 Å. In the third K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 hexagonal pyramids that share a cornercorner with one KO7 hexagonal pyramid, corners with two equivalent KO6 octahedra, edges with six equivalent KO7 hexagonal pyramids, and faces with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗