Materials Data on Ba4Mn2Ag2As4O17 by Materials Project

Abstract

Ba4Mn2Ag2As4O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.72–3.17 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 2.72–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.84 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded to one Ba2+, two Mn2+, and one Ag1+ atom to form distorted corner-sharing OBaMn2Ag tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+, two Mn2+, and one Ag1+ atom to form distorted corner-sharing OBaMn2Ag tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ag1+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ag1+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.