Title: Materials Data on Li13V24O52 by Materials Project

Abstract

Li13V24O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the third Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5more » square pyramids that share a cornercorner with one VO6 octahedra, corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the seventh Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the eighth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with three LiO5 square pyramids, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the ninth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids and edges with five VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the tenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the eleventh Li site, Li is bonded to five O atoms to form a mixture of edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the twelfth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with three LiO5 square pyramids, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the fourth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.87–2.15 Å. In the fifth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 1.91–2.08 Å. In the sixth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.23 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.37 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.27 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.35 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.34 Å. In the fifteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.36 Å. In the seventeenth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 1.73–2.14 Å. In the eighteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the nineteenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. In the twentieth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. In the twenty-first V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of V–O bond distances ranging from 1.97–2.05 Å. In the twenty-second V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.89–2.10 Å. In the twenty-third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.21 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.22 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two V atoms. In the second O site, O is bonded to two Li and three V atoms to form corner-sharing OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three V atoms. In the fourth O site, O is bonded in a square co-planar geometry to one Li and three V atoms. In the fifth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with three OLiV4 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiV4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. In the sixth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiV4 trigonal bipyramids. In the seventh O site, O is bonded in a linear geometry to two V atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the ninth O site, O is bonded in a linear geometry to two V atoms. In the tenth O site, O is bonded in a linear geometry to two V atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the fifteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share corners with four OLiV4 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with four OLiV4 trigonal bipyramids. In the sixteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLiV4 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with four OLiV4 trigonal bipyramids. In the seventeenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi3V3 octahedra, corners with three OLiV4 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiV4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the eighteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiV4 trigonal bipyramids. In the nineteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share corners with two OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, and edges with eight OLiV4 trigonal bipyramids. In the twentieth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share corners with two OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, and edges with seven OLiV4 trigonal bipyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three V atoms. In the twenty-second O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the twent« less

Authors:

The Materials Project

Publication Date:

2020-06-05

Other Number(s):

mp-777360

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; Li13V24O52; Li-O-V

OSTI Identifier:

1305050

DOI:

https://doi.org/10.17188/1305050