DOI: 10.17188/1739466
title: Materials Data on Ba16Re6O37 by Materials Project

description: Ba16Re6O37 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.06 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, a cornercorner with one BaO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four ReO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are four shorter (2.50 Å) and two longer (2.56 Å) Ba–O bond lengths. In the ninth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent BaO6 octahedra, and corners with four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Ba–O bond distances ranging from 2.61–2.98 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Re–O bond distances ranging from 1.86–1.95 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two BaO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Re–O bond distances ranging from 1.87–1.94 Å. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one BaO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Re–O bond distances ranging from 1.88–1.93 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Re7+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Re7+ atom. In the twelfth O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Re7+ atom.