DOI: 10.17188/1672708
title: Materials Data on Ba3ZrNb5O12 by Materials Project

description: Ba3ZrNb5O12 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent NbO6 octahedra. There are eight shorter (2.96 Å) and four longer (2.99 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, faces with two equivalent NbO6 octahedra, and faces with four NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.88–3.04 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five equivalent NbO6 octahedra, a cornercorner with one NbO5 square pyramid, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.05 Å) and five longer (2.16 Å) Zr–O bond lengths. There are four inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.21 Å) Nb–O bond lengths. In the second Nb+3.20+ site, Nb+3.20+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.16 Å) Nb–O bond lengths. In the third Nb+3.20+ site, Nb+3.20+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Nb–O bond lengths. In the fourth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent ZrO6 octahedra, a cornercorner with one NbO5 square pyramid, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr2+, and one Nb+3.20+ atom. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.20+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three Nb+3.20+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nb3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+3.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr2+, and one Nb+3.20+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr2+, and one Nb+3.20+ atom.