Materials Data on Na6B18Se17 by Materials Project

Abstract

Na6B18Se17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.66 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.66 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.64 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.87–3.60 Å. There are eighteen inequivalent B+0.67+ sites. In the first B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the second B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the third B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.01 Å. In the fourth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.01 Å. In the fifth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the sixth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.01 Å. In the seventh B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There is one shorter (1.93 Å) and two longer (1.99 Å) B–Se bond length. In the eighth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There is one shorter (1.93 Å) and two longer (1.99 Å) B–Se bond length. In the ninth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the tenth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the eleventh B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the twelfth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the thirteenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.99 Å. In the fourteenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.99 Å. In the fifteenth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the sixteenth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the seventeenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.00 Å. In the eighteenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.01 Å. There are seventeen inequivalent Se+1.06- sites. In the first Se+1.06- site, Se+1.06- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the second Se+1.06- site, Se+1.06- is bonded in a 3-coordinate geometry to one Na1+ and two B+0.67+ atoms. In the third Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to three Na1+ and one B+0.67+ atom. In the fourth Se+1.06- site, Se+1.06- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one B+0.67+ atom. In the fifth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to three Na1+ and one B+0.67+ atom. In the sixth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to three Na1+ and one B+0.67+ atom. In the seventh Se+1.06- site, Se+1.06- is bonded in an L-shaped geometry to one Na1+ and two B+0.67+ atoms. In the eighth Se+1.06- site, Se+1.06- is bonded in an L-shaped geometry to one Na1+ and two B+0.67+ atoms. In the ninth Se+1.06- site, Se+1.06- is bonded in a 3-coordinate geometry to one Na1+ and two B+0.67+ atoms. In the tenth Se+1.06- site, Se+1.06- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the eleventh Se+1.06- site, Se+1.06- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B+0.67+ atoms. In the twelfth Se+1.06- site, Se+1.06- is bonded in a distorted L-shaped geometry to two Na1+ and two B+0.67+ atoms. In the thirteenth Se+1.06- site, Se+1.06- is bonded in a distorted L-shaped geometry to two Na1+ and two B+0.67+ atoms. In the fourteenth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the fifteenth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the sixteenth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the seventeenth Se+1.06- site, Se+1.06- is bonded in a 3-coordinate geometry to one Na1+ and two B+0.67+ atoms.