Materials Data on Mn4Se4O15 by Materials Project
Mn4Se4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.38 Å. In the second Mn6+ site, Mn6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.74–2.29 Å. In the third Mn6+ site, Mn6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.32 Å. In the fourth Mn6+ site, Mn6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.22 Å. There are four inequivalent Se+1.50+ sites. In the first Se+1.50+ site, Se+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se+1.50+ site, Se+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.81 Å. In the third Se+1.50+ site, Se+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se+1.50+ site, Se+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Mn6+ and one Se+1.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se+1.50+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom.