DOI: 10.17188/1700776
title: Materials Data on Ba3NaMn4Si6O22F by Materials Project

description: NaBa3Mn4Si6O22F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.67 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.64–3.22 Å. The Ba–F bond length is 2.86 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 2.64–3.34 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.15 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MnO5F octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.26 Å. The Mn–F bond length is 2.06 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with two equivalent SiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with two equivalent SiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Mn+3.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ba2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two equivalent Ba2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn+3.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Mn+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn+3.50+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn+3.50+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Mn+3.50+, and one Si4+ atom. F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Mn+3.50+ atoms.