Materials Data on TbAgS2 by Materials Project

Abstract

TbAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the third Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the fourth Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.75–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ag–S bond distances ranging from 2.48–3.29 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, and edges with six TbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Ag–S bond distances ranging from 2.48–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–3.32 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the second S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the third S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–27°. In the sixth S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 77–78°. In the seventh S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 5–26°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms.