Materials Data on Mn2SbTe by Materials Project

Abstract

Mn2SbTe is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three Sb2- and three Te2- atoms to form a mixture of distorted corner and edge-sharing MnSb3Te3 pentagonal pyramids. There are two shorter (2.84 Å) and one longer (2.85 Å) Mn–Sb bond lengths. There are a spread of Mn–Te bond distances ranging from 2.84–2.95 Å. In the second Mn2+ site, Mn2+ is bonded to three Sb2- and three Te2- atoms to form a mixture of distorted corner and edge-sharing MnSb3Te3 pentagonal pyramids. There are a spread of Mn–Sb bond distances ranging from 2.83–2.87 Å. There are a spread of Mn–Te bond distances ranging from 2.85–2.91 Å. In the third Mn2+ site, Mn2+ is bonded to three Sb2- and three Te2- atoms to form a mixture of distorted corner and edge-sharing MnSb3Te3 pentagonal pyramids. There are a spread of Mn–Sb bond distances ranging from 2.85–2.87 Å. There are one shorter (2.81 Å) and two longer (2.88 Å) Mn–Te bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to three Sb2- and three Te2- atoms to form a mixture of distorted corner and edge-sharing MnSb3Te3 pentagonal pyramids. There are a spread of Mn–Sb bond distances ranging from 2.84–2.91 Å. There are a spread of Mn–Te bond distances ranging from 2.81–2.88 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to six Mn2+ atoms to form SbMn6 octahedra that share corners with four equivalent TeMn6 octahedra, corners with eight equivalent SbMn6 octahedra, edges with two equivalent SbMn6 octahedra, edges with four equivalent TeMn6 octahedra, and faces with two equivalent TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. In the second Sb2- site, Sb2- is bonded to six Mn2+ atoms to form SbMn6 octahedra that share corners with four equivalent TeMn6 octahedra, corners with eight equivalent SbMn6 octahedra, edges with two equivalent SbMn6 octahedra, edges with four equivalent TeMn6 octahedra, and faces with two equivalent TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with four equivalent SbMn6 octahedra, corners with eight equivalent TeMn6 octahedra, edges with two equivalent TeMn6 octahedra, edges with four equivalent SbMn6 octahedra, and faces with two equivalent SbMn6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. In the second Te2- site, Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with four equivalent SbMn6 octahedra, corners with eight equivalent TeMn6 octahedra, edges with two equivalent TeMn6 octahedra, edges with four equivalent SbMn6 octahedra, and faces with two equivalent SbMn6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°.