DOI: 10.17188/1282611
title: Materials Data on La12Cu10O31 by Materials Project

description: La12Cu10O31 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the third La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.55 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.62 Å. There are six inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded in a T-shaped geometry to three O2- atoms. All Cu–O bond lengths are 1.79 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the sixth Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and one Cu+2.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Cu+2.60+ atoms. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.60+ atom to form distorted edge-sharing OLa3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu+2.60+ atoms to form distorted corner-sharing OLa2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to two La3+ and three Cu+2.60+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share a cornercorner with one OLa2Cu3 trigonal bipyramid and an edgeedge with one OLa3Cu trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom.