Materials Data on K3NO by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282607· OSTI ID:1282607

K3NO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.21 Å. There are one shorter (2.56 Å) and one longer (2.66 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 2.61 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.23 Å. There are one shorter (2.56 Å) and one longer (2.66 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted square co-planar geometry to two N1- and two equivalent O2- atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two equivalent O2- atoms. There are one shorter (3.24 Å) and one longer (3.30 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the sixth K1+ site, K1+ is bonded in a distorted T-shaped geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.14 Å. There are one shorter (2.57 Å) and one longer (2.67 Å) K–O bond lengths. In the seventh K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two equivalent O2- atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) K–N bond lengths. There are one shorter (2.57 Å) and one longer (2.65 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a distorted T-shaped geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.13 Å. There are one shorter (2.57 Å) and one longer (2.68 Å) K–O bond lengths. In the ninth K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) K–O bond lengths. In the tenth K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. In the eleventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.09 Å) and one longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the twelfth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. Both K–N bond lengths are 3.12 Å. Both K–O bond lengths are 2.60 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) K–N bond lengths. Both K–O bond lengths are 2.61 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the second N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the third N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the fourth N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the fifth N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. In the fourth O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the fifth O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282607
• Report Number(s): mp-675156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-N-O
K3NO
crystal structure