DOI: 10.17188/1319386
title: Materials Data on YCu3(WO4)6 by Materials Project

description: YCu3(WO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.59 Å. There are five inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.40–2.25 Å. In the second W6+ site, W6+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.49–2.31 Å. In the third W6+ site, W6+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.40–2.57 Å. In the fourth W6+ site, W6+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.49–2.31 Å. In the fifth W6+ site, W6+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.41–2.57 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.71–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.70–1.89 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.71–1.88 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one W6+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Cu3+ atom. The O–W bond length is 2.25 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one W6+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to two W6+ atoms. The O–W bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Cu3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one W6+, and one Cu3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. The O–W bond length is 1.40 Å. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one W6+, and one Cu3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Cu3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Cu3+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to two W6+ atoms. In the twenty-third O2- site, O2- is bonded in an L-shaped geometry to two W6+ atoms. The O–W bond length is 1.79 Å. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two W6+ atoms.