DOI: 10.17188/1652940
title: Materials Data on Na3Mn2CuH10S4O17 by Materials Project

description: Na3Mn2H10S4O17Cu crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two copper molecules and one Na3Mn2H10S4O17 framework. In the Na3Mn2H10S4O17 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. There are two inequivalent Mn+5.50+ sites. In the first Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 2.15–2.35 Å. In the second Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.56 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.54 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.54 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.54 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn+5.50+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn+5.50+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+5.50+, and one S2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+5.50+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn+5.50+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn+5.50+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and one S2+ atom.