Materials Data on Cu2Ag5Se4NO15 by Materials Project
Ag5Cu2NSe4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.99 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.77 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.41 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.76 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.77 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.53 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Cu2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Cu2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one N5+ atom.