Materials Data on K5Ag(NO)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280267· OSTI ID:1280267

K5Ag(NO)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.13 Å) K–N bond lengths. There are one shorter (2.60 Å) and one longer (2.72 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate 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. There are one shorter (2.58 Å) and one longer (2.72 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate 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. There are one shorter (2.59 Å) and one longer (2.72 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.13 Å) K–N bond lengths. There are one shorter (2.59 Å) and one longer (2.73 Å) K–O bond lengths. 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 (3.01 Å) and one longer (3.14 Å) K–N bond lengths. There are one shorter (2.63 Å) and one longer (2.64 Å) K–O bond lengths. In the sixth 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 (2.89 Å) and one longer (3.33 Å) K–N bond lengths. There are one shorter (2.64 Å) and one longer (2.66 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 (2.89 Å) and one longer (3.33 Å) K–N bond lengths. There are one shorter (2.64 Å) and one longer (2.66 Å) K–O bond lengths. In the eighth 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 (3.01 Å) and one longer (3.14 Å) K–N bond lengths. There are one shorter (2.63 Å) and one longer (2.64 Å) K–O bond lengths. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to two N1- and two O2- atoms. There are one shorter (3.28 Å) and one longer (3.32 Å) K–N bond lengths. Both K–O bond lengths are 2.74 Å. In the tenth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two O2- atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) K–N bond lengths. Both K–O bond lengths are 2.74 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.05 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Ag–O bond lengths. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a 5-coordinate geometry to five K1+ atoms. In the second N1- site, N1- is bonded in a 5-coordinate geometry to five K1+ atoms. In the third N1- site, N1- is bonded in a 5-coordinate geometry to five K1+ atoms. In the fourth N1- site, N1- is bonded in a 5-coordinate geometry to five K1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form corner-sharing OK5Ag octahedra. The corner-sharing octahedra tilt angles range from 1–36°. In the second O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form corner-sharing OK5Ag octahedra. The corner-sharing octahedra tilt angles range from 1–36°. In the third O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form corner-sharing OK5Ag octahedra. The corner-sharing octahedra tilt angles range from 1–36°. In the fourth O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form corner-sharing OK5Ag octahedra. The corner-sharing octahedra tilt angles range from 1–36°.

• 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: 1280267
• Report Number(s): mp-643123
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-K-N-O
K5Ag(NO)2
crystal structure