DOI: 10.17188/1653027
title: Materials Data on La4Cu3MoO12 by Materials Project

description: La4Cu3MoO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.44–2.78 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 2.41–2.80 Å. In the third 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 2.40–2.82 Å. In the fourth 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 2.42–2.79 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–1.93 Å. In the second Mo6+ site, Mo6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–1.93 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.70 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.64 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.76 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.55 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with six OLa3Mo tetrahedra and edges with six OLa3Cu tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+, one Mo6+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+, one Mo6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+, one Mo6+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Mo6+ atom to form OLa3Mo tetrahedra that share corners with ten OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and edges with three OLa3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one Cu2+ atom to form distorted OLa3Cu tetrahedra that share corners with ten OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, edges with three OLa3Cu tetrahedra, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to three La3+ and one Cu2+ atom to form OLa3Cu tetrahedra that share corners with ten OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, edges with three OLa3Cu tetrahedra, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to three La3+ and one Cu2+ atom to form distorted OLa3Cu tetrahedra that share corners with ten OLa3Cu tetrahedra, edges with three OLa3Cu tetrahedra, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the ninth O2- site, O2- is bonded to three La3+ and one Cu2+ atom to form OLa3Cu tetrahedra that share corners with ten OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, edges with three OLa3Cu tetrahedra, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to three La3+ and one Mo6+ atom to form OLa3Mo tetrahedra that share corners with ten OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and edges with three OLa3Mo tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one Cu2+ atom to form distorted OLa3Cu tetrahedra that share corners with ten OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, edges with three OLa3Mo tetrahedra, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded to three La3+ and one Cu2+ atom to form distorted OLa3Cu tetrahedra that share corners with ten OLa3Cu tetrahedra, edges with three OLa3Mo tetrahedra, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLa2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Mo6+, and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Mo6+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Mo6+ atom.