Materials Data on Li2Cu(SiO3)2 by Materials Project

Abstract

Li2Cu(SiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.13 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.66–2.13 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.65–1.94 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.65–1.94 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–2.24 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.20–2.24 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–2.26 Å. In the fourth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.20–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom.