Title: Materials Data on Li2Cu3(CO3)3 by Materials Project

Abstract

Li2Cu3(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two CuO4 tetrahedra and edges with twomore » equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. There are eighteen inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.19 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.24 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.31 Å. In the fourth Cu+1.33+ site, Cu+1.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.33 Å. In the fifth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. In the sixth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. In the seventh Cu+1.33+ site, Cu+1.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.44 Å. In the eighth Cu+1.33+ site, Cu+1.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the ninth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with five LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.25 Å. In the tenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with five LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. In the eleventh Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. In the twelfth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.16 Å. In the thirteenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. In the fourteenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.23 Å. In the fifteenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.22 Å. In the sixteenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the seventeenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.16 Å. In the eighteenth Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.15 Å. There are eighteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the seventeenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the eighteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+1.33+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.33+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.33+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+1.33+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to« less

Authors:

The Materials Project

Publication Date:

Wed Feb 12 00:00:00 EST 2014

Other Number(s):

mp-762515

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; Li2Cu3(CO3)3; C-Cu-Li-O

OSTI Identifier:

1292692

DOI:

https://doi.org/10.17188/1292692