Materials Data on Ba8Nb7S24 by Materials Project

Abstract

Ba8Nb7S24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Ba–S bond distances ranging from 3.41–3.54 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with four NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ba–S bond distances ranging from 3.40–3.55 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with five NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. There are four inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are three shorter (2.31 Å) and three longer (2.72 Å) Nb–S bond lengths. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the ninth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms.