Materials Data on Y7Cu3(GeSe7)3 by Materials Project

Abstract

Y7Cu3(GeSe7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.36 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.35 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.34 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.39 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.34 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.38 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.85–3.36 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. In the eleventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.29 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.38 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Cu–Se bond lengths. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.43 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. There are forty-two inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in an L-shaped geometry to one Y3+ and one Ge4+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighth Se+1.71- site, Se+1.71- is bonded in an L-shaped geometry to one Y3+ and one Ge4+ atom. In the ninth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the tenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eleventh Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the twelfth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the thirteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fourteenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fifteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the sixteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventeenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighteenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the nineteenth Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twentieth Se+1.71- site, Se+1.71- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twenty-first Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-second Se+1.71- site, Se+1.71- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twenty-third Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-fourth Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-fifth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-sixth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-seventh Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-eighth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Y3+ and one Cu1+ atom. In the twenty-ninth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirtieth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-second Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-third Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-fifth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-sixth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-seventh Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-eighth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Y3+ and one Cu1+ atom. In the thirty-ninth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the fortieth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the forty-first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the forty-second Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom.