DOI: 10.17188/1731685
title: Materials Data on Ba4LaEu7Zn4O20 by Materials Project

description: Ba4Eu7LaZn4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.26 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.35 Å. There are seven inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.51 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent EuO7 pentagonal bipyramids, an edgeedge with one LaO7 pentagonal bipyramid, edges with two equivalent EuO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one EuO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.39–2.44 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent EuO7 pentagonal bipyramids, edges with three EuO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one EuO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.39–2.46 Å. In the fourth Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent LaO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one EuO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.40–2.46 Å. In the fifth Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five ZnO5 trigonal bipyramids, edges with four EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.34–2.49 Å. In the sixth Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five ZnO5 trigonal bipyramids, edges with two equivalent LaO7 pentagonal bipyramids, edges with three EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.37–2.49 Å. In the seventh Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five ZnO5 trigonal bipyramids, edges with three EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.35–2.48 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five ZnO5 trigonal bipyramids, edges with five EuO7 pentagonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.38–2.50 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five EuO7 pentagonal bipyramids, edges with three EuO7 pentagonal bipyramids, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, corners with four EuO7 pentagonal bipyramids, an edgeedge with one LaO7 pentagonal bipyramid, and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three EuO7 pentagonal bipyramids, an edgeedge with one EuO7 pentagonal bipyramid, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.13 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three EuO7 pentagonal bipyramids, edges with three EuO7 pentagonal bipyramids, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Eu3+, one La3+, and one Zn2+ atom to form distorted OBa3LaEuZn octahedra that share corners with two equivalent OBa3LaEuZn octahedra and edges with two equivalent OBa3Eu2Zn octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to three Ba2+, two Eu3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa3Eu2Zn octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Ba2+, two Eu3+, and one Zn2+ atom to form distorted OBa3Eu2Zn octahedra that share corners with two equivalent OBa3Eu2Zn octahedra and edges with two equivalent OBa3LaEuZn octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to three Ba2+, two Eu3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa3Eu2Zn octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Eu3+, one La3+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Eu3+, one La3+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu3+, one La3+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom.