Materials Data on HoAgS2 by Materials Project

Abstract

HoAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.76 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.72–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ho–S bond distances ranging from 2.72–2.76 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.59 Å. In the second 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 2.47–3.33 Å. In the third 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 2.49–3.31 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 2.49–3.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the third S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms.