Materials Data on LaNb2CuBrO7 by Materials Project

Abstract

LaNb2CuO7Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.77 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.72 Å) and two longer (2.86 Å) Cu–Br bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.60 Å) and two longer (3.02 Å) Cu–Br bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Br1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.