Materials Data on K4Re6Se8O11 by Materials Project

Abstract

K4Re6Se8O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.89 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.09 Å. In the third K1+ site, K1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.01 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. There are six inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.55–2.64 Å. The Re–O bond length is 1.75 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.68 Å. The Re–O bond length is 1.76 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.53 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–O bond length is 1.83 Å. In the fourth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.56 Å. The Re–O bond length is 1.78 Å. In the fifth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. The Re–O bond length is 1.78 Å. In the sixth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.53–2.61 Å. The Re–O bond length is 1.81 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+5.67+ and one O2- atom. The Se–O bond length is 3.27 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+5.67+ and one O2- atom. The Se–O bond length is 3.32 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 2.64–3.42 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one O2- atom. The Se–O bond length is 2.07 Å. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Se2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, two Se2-, and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Se2- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Re+5.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Re+5.67+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+5.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+5.67+, and one Se2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Se2-, and one O2- atom.