Materials Data on Ce11MnS16 by Materials Project

Abstract

Ce11MnS16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.23 Å. In the third Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.07 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.18 Å. In the fifth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.07 Å. In the sixth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.05 Å. Mn is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Mn–S bond distances ranging from 2.73–3.13 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Ce and one Mn atom to form a mixture of distorted edge, face, and corner-sharing SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–52°. In the fourth S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the sixth S site, S is bonded to six Ce atoms to form a mixture of distorted edge, face, and corner-sharing SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. In the seventh S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe5Mn octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the eighth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°.