DOI: 10.17188/1722758
title: Materials Data on Ba3V4CoO14 by Materials Project

description: Ba3V4CoO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.66–3.25 Å. In the second 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 2.78–3.26 Å. In the third 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 2.67–3.04 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.70–1.87 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom.