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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4Re6Se8O11 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re3Se4O7 by Materials Project

K2Re3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.

36 MATERIALS SCIENCE↗