Materials Data on K3NaMo5Se2O23 by Materials Project

Abstract

K3NaMo5Se2O23 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 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 2.74–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.04 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.38 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Na1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mo6+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Mo6+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Se6+ atom.