Materials Data on AgBO2 by Materials Project

Abstract

AgBO2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–3.02 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 2.36–2.69 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.38 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.24 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.83 Å) Ag–O bond lengths. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms.