DOI: 10.17188/1291074
title: Materials Data on LiCu3(CO3)3 by Materials Project

description: Li3Cu8C8O25CuCO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CuCO2 cluster and one Li3Cu8C8O25 sheet oriented in the (0, 1, 0) direction. In the CuCO2 cluster, Cu+1.67+ is bonded in a distorted single-bond geometry to one O2- atom. The Cu–O bond length is 1.43 Å. C4+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.43 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.67+ and one C4+ atom. In the Li3Cu8C8O25 sheet, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.28–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. The Li–C bond length is 1.73 Å. There are a spread of Li–O bond distances ranging from 1.61–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and three O2- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Li–Cu bond lengths. There are a spread of Li–O bond distances ranging from 1.49–2.07 Å. There are eight inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 1-coordinate geometry to one O2- atom. The Cu–O bond length is 1.94 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.64 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. The Cu–C bond length is 1.67 Å. There are a spread of Cu–O bond distances ranging from 1.61–2.47 Å. In the fifth Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.38–2.53 Å. In the sixth Cu+1.67+ site, Cu+1.67+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.63–2.58 Å. In the seventh Cu+1.67+ site, Cu+1.67+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.49 Å. In the eighth Cu+1.67+ site, Cu+1.67+ is bonded in a 6-coordinate geometry to two equivalent Li1+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (2.05 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a 4-coordinate geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.33 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 0.90–2.17 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–2.22 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 1.18–2.17 Å. In the sixth C4+ site, C4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (2.20 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a 4-coordinate geometry to one Cu+1.67+ and three O2- atoms. There are a spread of C–O bond distances ranging from 1.16–2.26 Å. In the eighth C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.09–2.18 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+1.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.67+, one C4+, and one O2- atom. The O–O bond length is 2.26 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cu+1.67+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Cu+1.67+, one C4+, and two O2- atoms. The O–O bond length is 2.38 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.67+, one C4+, and one O2- atom. The O–O bond length is 2.01 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+1.67+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Cu+1.67+, one C4+, and two O2- atoms. The O–O bond length is 1.98 Å. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu+1.67+, one C4+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.67+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.67+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+1.67+, one C4+, and one O2- atom.