DOI: 10.17188/1712039
title: Materials Data on Y6Mn11S20 by Materials Project

description: Y2Mn11S14(Y2S3)2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Y2Mn11S14 sheets oriented in the (0, 0, 1) direction and six Y2S3 sheets oriented in the (0, 0, 1) direction. In each Y2Mn11S14 sheet, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.59 Å) and three longer (2.89 Å) Y–S bond lengths. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.65 Å) and three longer (2.68 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent YS6 octahedra, corners with three equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are three shorter (2.62 Å) and three longer (2.66 Å) Mn–S bond lengths. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.66 Å) and three longer (2.69 Å) Mn–S bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.66 Å) and three longer (2.69 Å) Mn–S bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–S bond lengths are 2.68 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.67 Å) and three longer (2.68 Å) Mn–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the third S2- site, S2- is bonded to three equivalent Y3+ and three equivalent Mn2+ atoms to form SY3Mn3 octahedra that share corners with three equivalent SMn6 octahedra and edges with nine SY3Mn3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In each Y2S3 sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.59 Å) and three longer (2.86 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.58 Å) and three longer (2.87 Å) Y–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second S2- site, S2- is bonded to six Y3+ atoms to form edge-sharing SY6 octahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.