Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba-Nb-S”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNbS3 by Materials Project

BaNbS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent NbS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent NbS6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ba–S bond lengths are 3.48 Å. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. All Nb–S bond lengths are 2.51 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Nb7S24 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Nb3S14)2 by Materials Project

Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.44–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–S bond distances ranging from 3.36–3.70 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.68 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.39–3.72 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.61 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.53 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ba–S bond distances ranging from 3.32–3.61 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.83 Å. In the second Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.56 Å. In the third Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.75 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.78 Å. In the fifth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.54 Å. In the sixth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.77 Å. There are twenty-eight inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the sixth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the ninth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the tenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the thirteenth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the nineteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twentieth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-first S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-second S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the twenty-fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to five Ba2+ and one S+1.86- atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nb5S17 by Materials Project

Ba6Nb5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–S bond distances ranging from 3.35–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ba–S bond distances ranging from 3.37–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.37–3.55 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, a faceface with one NbS6 octahedra, and a faceface with one NbS5 square pyramid. There are a spread of Nb–S bond distances ranging from 2.44–2.59 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to five S2- atoms to form distorted NbS5 square pyramids that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.30–2.57 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.56 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.80 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb+4.40+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms.

36 MATERIALS SCIENCE↗