Materials Data on Y8Cu3(GeSe7)3 by Materials Project

Y8Cu3(GeSe7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.91–3.50 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.06 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.38 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.91–3.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.22 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.35 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.13 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.36–2.38 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–Se bond lengths. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Cu–Se bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.34–2.42 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.39–2.43 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one Cu2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom.