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DOE OSTI2020

Materials Data on Li7Y7ZrS16 by Materials Project

Li7Y7ZrS16 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent ZrS6 octahedra, corners with four YS6 octahedra, edges with five LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–S bond distances ranging from 2.70–2.85 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six YS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four LiS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–S bond distances ranging from 2.70–2.73 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six YS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and four longer (2.73 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six YS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.74 Å) Li–S bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four LiS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.73 Å) and four longer (2.74 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.73 Å) and two longer (2.74 Å) Y–S bond lengths. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS6 octahedra, an edgeedge with one ZrS6 octahedra, edges with five YS6 octahedra, and edges with six LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.75 Å) Y–S bond lengths. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.73 Å) and four longer (2.74 Å) Y–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.61 Å) Zr–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, two equivalent Y3+, and one Zr4+ atom to form SLi2Y2Zr square pyramids that share corners with four equivalent SLi3Y3 octahedra, corners with five SLi2Y2Zr square pyramids, edges with two equivalent SLi3Y3 octahedra, and edges with six SLi2Y2Zr square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to two Li1+, two Y3+, and one Zr4+ atom to form SLi2Y2Zr square pyramids that share corners with two equivalent SLi3Y3 octahedra, corners with seven SLi2Y2Zr square pyramids, edges with five SLi3Y3 octahedra, and edges with three SLi2Y2Zr square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three Li1+ and three Y3+ atoms to form SLi3Y3 octahedra that share corners with four SLi3Y3 octahedra, corners with two equivalent SLi2Y2Zr square pyramids, edges with seven SLi3Y3 octahedra, and edges with five SLi2Y2Zr square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to three Li1+ and three Y3+ atoms to form a mixture of edge and corner-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded to three Li1+ and three Y3+ atoms to form SLi3Y3 octahedra that share corners with four equivalent SLi3Y3 octahedra, corners with two equivalent SLi2Y2Zr square pyramids, edges with eleven SLi3Y3 octahedra, and an edgeedge with one SLi2Y2Zr square pyramid. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Y7Zr9S32 by Materials Project

Li7Y7Zr9S32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four YS6 octahedra and corners with eight ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS4 tetrahedra and edges with six ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.76 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.74 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.75 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.66 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.67 Å. In the fourth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the fifth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. In the sixth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.49–2.63 Å. In the seventh Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the eighth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the ninth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Zr4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Zr4+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗