Title: Materials Data on BaSc3AgS6 by Materials Project

Abstract

BaSc3AgS6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.61 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, a cornercorner with one AgS4 trigonal pyramid, and edges with six ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, edges with six ScS6 octahedra, an edgeedge with one AgS4 trigonal pyramid, and a faceface with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sc–S bond distances ranging from 2.57–2.65 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, a cornercornermore » with one AgS4 trigonal pyramid, edges with six ScS6 octahedra, and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.57–2.62 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, a cornercorner with one AgS4 trigonal pyramid, edges with six ScS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sc–S bond distances ranging from 2.55–2.66 Å. There are two 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 eight ScS6 octahedra, an edgeedge with one ScS6 octahedra, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Ag–S bond distances ranging from 2.61–2.83 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with five ScS6 octahedra and edges with three ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. There are a spread of Ag–S bond distances ranging from 2.45–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and four Sc3+ atoms to form distorted SBaSc4 trigonal bipyramids that share a cornercorner with one SBa2Sc3Ag octahedra, corners with six SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with five SBaSc4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sc3+, and one Ag1+ atom. In the third S2- site, S2- is bonded to two equivalent Ba2+, three Sc3+, and one Ag1+ atom to form a mixture of distorted corner and edge-sharing SBa2Sc3Ag octahedra. In the fourth S2- site, S2- is bonded to two equivalent Ba2+, two Sc3+, and one Ag1+ atom to form SBa2Sc2Ag trigonal bipyramids that share a cornercorner with one SBa2Sc3Ag octahedra, corners with seven SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with five SBaSc4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 74°. In the fifth S2- site, S2- is bonded to one Ba2+, three Sc3+, and one Ag1+ atom to form SBaSc3Ag trigonal bipyramids that share corners with two equivalent SBa2Sc3Ag octahedra, corners with six SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with four SBaSc4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–32°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh S2- site, S2- is bonded to one Ba2+, three Sc3+, and one Ag1+ atom to form distorted SBaSc3Ag trigonal bipyramids that share corners with six SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with five SBaSc4 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sc3+, and one Ag1+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-554796

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; BaSc3AgS6; Ag-Ba-S-Sc

OSTI Identifier:

1268104

DOI:

https://doi.org/10.17188/1268104