Materials Data on Ba5MgMnV4(Cl3O7)2 by Materials Project

Abstract

Ba5MgV4Mn(O7Cl3)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- and four Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. There are a spread of Ba–Cl bond distances ranging from 3.23–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to four O2- and eight Cl1- atoms to form distorted BaCl8O4 cuboctahedra that share corners with two equivalent MnCl6 octahedra, edges with two equivalent BaCl8O4 cuboctahedra, edges with two equivalent VO4 tetrahedra, and faces with two equivalent MnCl6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.92 Å) and two longer (2.97 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.36–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- and four Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.29 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.39 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.26 Å. There are two 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 MgO6 octahedra, a cornercorner with one VO4 tetrahedra, and an edgeedge with one BaCl8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with two equivalent BaCl8O4 cuboctahedra and faces with two equivalent BaCl8O4 cuboctahedra. There are a spread of Mn–Cl bond distances ranging from 2.51–2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two V5+ atoms. 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 distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ and one Mn2+ atom.