Search NASA⌕ Search

SEARCH · Search NASA

Results for “YS2”

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.

Materials Data on YS2 by Materials Project

YS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Y–S bond lengths are 3.25 Å. S+1.50- is bonded to six equivalent Y3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SY6S6 cuboctahedra. All S–S bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗

Materials Data on Eu(YS2)2 by Materials Project

Eu(YS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent S2- atoms to form distorted edge-sharing EuS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.07 Å) Eu–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.07 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and four equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Yb(YS2)2 by Materials Project

Yb(YS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent YS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent YS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.02 Å) Yb–S bond lengths. Y3+ is bonded to eight equivalent S2- atoms to form distorted YS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent YS8 hexagonal bipyramids, edges with four equivalent YS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent YS8 hexagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.75–3.01 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ce(YS2)3 by Materials Project

Ce(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.04 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Y–S bond distances ranging from 2.70–2.94 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Y–S bond distances ranging from 2.67–2.80 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to one Ce3+ and three Y3+ atoms to form distorted SCeY3 trigonal pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with three equivalent SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Y3+ atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four equivalent SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, an edgeedge with one SCe2Y3 square pyramid, edges with seven SCe3Y2 trigonal bipyramids, and edges with two equivalent SCeY3 trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Ce3+ and three Y3+ atoms to form distorted SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with three equivalent SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, and edges with five SCe3Y2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ce3+ and three equivalent Y3+ atoms to form distorted SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four equivalent SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and edges with three equivalent SCeY3 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Nd(YS2)3 by Materials Project

Nd(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.05 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Y–S bond distances ranging from 2.70–2.95 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Y–S bond distances ranging from 2.68–2.78 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Y–S bond distances ranging from 2.67–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to one Nd3+ and three Y3+ atoms to form distorted SNdY3 trigonal pyramids that share corners with two equivalent SNd2Y3 square pyramids, corners with four SNd2Y3 trigonal bipyramids, corners with two equivalent SNdY3 trigonal pyramids, edges with three equivalent SNd2Y3 square pyramids, and edges with two equivalent SNd3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Nd3+ and three equivalent Y3+ atoms to form distorted SNd2Y3 square pyramids that share corners with six SNd2Y3 trigonal bipyramids, corners with two equivalent SNdY3 trigonal pyramids, edges with four equivalent SNd2Y3 square pyramids, edges with two SNd2Y3 trigonal bipyramids, and edges with three equivalent SNdY3 trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Nd3+ and three Y3+ atoms to form distorted SNd2Y3 trigonal bipyramids that share corners with two equivalent SNd2Y3 square pyramids, corners with two equivalent SNd3Y2 trigonal bipyramids, corners with three equivalent SNdY3 trigonal pyramids, an edgeedge with one SNd2Y3 square pyramid, and edges with five SNd2Y3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Y3+ atoms to form distorted SNd3Y2 trigonal bipyramids that share corners with four equivalent SNd2Y3 square pyramids, corners with two equivalent SNd2Y3 trigonal bipyramids, a cornercorner with one SNdY3 trigonal pyramid, an edgeedge with one SNd2Y3 square pyramid, edges with seven SNd2Y3 trigonal bipyramids, and edges with two equivalent SNdY3 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Ce4(YS2)11 by Materials Project

Ce4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.06 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.43 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Y–S bond distances ranging from 2.70–2.89 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.79 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Y–S bond lengths are 2.75 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, edges with five SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Ce and three Y atoms. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and an edgeedge with one SCeY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, edges with five SCe2Y3 square pyramids, an edgeedge with one SCe3Y2 trigonal bipyramid, and edges with two equivalent SCeY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, and edges with three SCe3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with six SCe2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SCe2Y3 square pyramids, edges with six SCe2Y3 trigonal bipyramids, and edges with three SCeY3 trigonal pyramids. In the eighth S site, S is bonded to one Ce and three Y atoms to form SCeY3 trigonal pyramids that share corners with four SCe2Y3 square pyramids, corners with two SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, edges with three SCe2Y3 square pyramids, and edges with five SCe2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on La(YS2)3 by Materials Project

La(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.07 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Y–S bond distances ranging from 2.68–2.79 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Y–S bond distances ranging from 2.72–2.94 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent La3+ and three equivalent Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with six SLa3Y2 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with four equivalent SLa2Y3 square pyramids, edges with two SLa3Y2 trigonal bipyramids, and edges with three equivalent SLaY3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent La3+ and three Y3+ atoms to form distorted SLa2Y3 trigonal bipyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with two equivalent SLa3Y2 trigonal bipyramids, corners with three equivalent SLaY3 trigonal pyramids, an edgeedge with one SLa2Y3 square pyramid, and edges with five SLa2Y3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent La3+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with four equivalent SLa2Y3 square pyramids, corners with two equivalent SLa2Y3 trigonal bipyramids, a cornercorner with one SLaY3 trigonal pyramid, an edgeedge with one SLa2Y3 square pyramid, edges with seven SLa2Y3 trigonal bipyramids, and edges with two equivalent SLaY3 trigonal pyramids. In the sixth S2- site, S2- is bonded to one La3+ and three Y3+ atoms to form distorted SLaY3 trigonal pyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with four SLa2Y3 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with three equivalent SLa2Y3 square pyramids, and edges with two equivalent SLa3Y2 trigonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on Pr(YS2)3 by Materials Project

Pr(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.06 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Y–S bond distances ranging from 2.71–2.95 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Y–S bond distances ranging from 2.68–2.78 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to one Pr3+ and three Y3+ atoms to form distorted SPrY3 trigonal pyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with four SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with three equivalent SPr2Y3 square pyramids, and edges with two equivalent SPr3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Pr3+ and three equivalent Y3+ atoms to form distorted SPr2Y3 square pyramids that share corners with six SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four equivalent SPr2Y3 square pyramids, edges with two SPr2Y3 trigonal bipyramids, and edges with three equivalent SPrY3 trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Pr3+ and three Y3+ atoms to form distorted SPr2Y3 trigonal bipyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with three equivalent SPrY3 trigonal pyramids, an edgeedge with one SPr2Y3 square pyramid, and edges with five SPr2Y3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Y3+ atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with four equivalent SPr2Y3 square pyramids, corners with two equivalent SPr2Y3 trigonal bipyramids, a cornercorner with one SPrY3 trigonal pyramid, an edgeedge with one SPr2Y3 square pyramid, edges with seven SPr2Y3 trigonal bipyramids, and edges with two equivalent SPrY3 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Ca(YS2)2 by Materials Project

CaY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight YS6 octahedra, edges with five YS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Ca–S bond distances ranging from 2.88–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Y–S bond distances ranging from 2.72–2.82 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four YS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing SCa3Y2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form SCa2Y3 square pyramids that share corners with two equivalent SCa3Y2 square pyramids, corners with two equivalent SCa2Y3 trigonal bipyramids, edges with five SCa2Y3 square pyramids, and edges with three equivalent SCa2Y3 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SCa2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on Sr(YS2)2 by Materials Project

SrY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.34 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.73–2.78 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.69–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SSr2Y3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ba(YS2)2 by Materials Project

BaY2S4 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 3.21–3.40 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.71–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗