DOI: 10.17188/1689645
title: Materials Data on Na4MnMo8O47 by Materials Project

description: Na4Mo8MnO43(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Na4Mo8MnO43 framework. In the Na4Mo8MnO43 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na site, Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.72–2.21 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. Mn is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Mn–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a linear geometry to one Mo and one Mn atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Mo atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na and one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Mo and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na and one Mn atom.