DOI: 10.17188/1747126
title: Materials Data on Ba4La4Cu4(BO6)3 by Materials Project

description: Ba4La4Cu4(BO6)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.37 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, edges with three equivalent LaO7 pentagonal bipyramids, edges with two CuO5 square pyramids, and edges with two CuO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.41–2.61 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.72 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+1.75+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two Cu+1.75+ atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent OBa2La2Cu2 octahedra, edges with two equivalent OBa2La2Cu2 octahedra, and a faceface with one OBa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 6–12°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two Cu+1.75+ atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent OBa2La2Cu2 octahedra, corners with two equivalent OBa4Cu square pyramids, and edges with two equivalent OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu+1.75+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu+1.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu+1.75+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four equivalent Ba2+ and one Cu+1.75+ atom to form a mixture of face and corner-sharing OBa4Cu square pyramids. The corner-sharing octahedral tilt angles are 58°. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent La3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent La3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent La3+, and one B3+ atom.