DOI: 10.17188/1683328
title: Materials Data on V18Cu2O45 by Materials Project

description: V18Cu2O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+4.89+ sites. In the first V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.62–1.87 Å. In the second V+4.89+ site, V+4.89+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. In the third V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.82 Å. In the fourth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.80 Å. In the fifth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.82 Å. In the sixth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.84 Å. In the seventh V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.69–1.87 Å. In the eighth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.80 Å. In the ninth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. In the tenth V+4.89+ site, V+4.89+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.04 Å. In the eleventh V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form distorted corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.93 Å. In the twelfth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.90 Å. In the thirteenth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the fourteenth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the fifteenth V+4.89+ site, V+4.89+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.16 Å. In the sixteenth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. In the seventeenth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.82 Å. In the eighteenth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.84 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.93 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.89+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two V+4.89+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.89+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.89+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two V+4.89+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.89+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.89+ and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.89+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.89+ and one Cu1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.89+ and one Cu1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.89+ and one Cu1+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.89+ and one Cu1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.89+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the fortieth O2- site, O2- is bonded in a linear geometry to one V+4.89+ and one Cu1+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.89+ atoms. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the forty-fourth O2- site, O2- is bonded in an L-shaped geometry to two V+4.89+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms.