Title: Materials Data on Li34(YSb2)13 by Materials Project

Abstract

Li34(YSb2)13 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.26 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces withmore » six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.16 Å. In the fourth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.12 Å) and three longer (3.21 Å) Li–Sb bond lengths. In the fifth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.02 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.31 Å) Li–Sb bond lengths. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.83 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.16 Å) and three longer (3.19 Å) Li–Sb bond lengths. In the ninth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.70 Å) and one longer (2.91 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.13 Å) and three longer (3.20 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.16 Å) and three longer (3.17 Å) Li–Sb bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.15 Å) and three longer (3.18 Å) Li–Sb bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.88 Å) Li–Sb bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are three shorter (2.69 Å) and one longer (2.92 Å) Li–Sb bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.72 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.72 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.71 Å) and one longer (2.81 Å) Li–Sb bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.70 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-530670

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; Li34(YSb2)13; Li-Sb-Y

OSTI Identifier:

1263250

DOI:

https://doi.org/10.17188/1263250