Materials Data on La6Cu6O17 by Materials Project

Abstract

La6Cu6O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second 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 2.43–2.65 Å. In the third 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 2.43–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the fifth 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 2.20–2.65 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 2.19–2.65 Å. There are six inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the third O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with six OLa3Cu tetrahedra and corners with two equivalent OLa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa2Cu3 trigonal bipyramids and edges with six OLa3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and three Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom.