Materials Data on Na4(BSe)9 by Materials Project

Abstract

Na4(BSe)9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+0.11- atoms. There are a spread of Na–Se bond distances ranging from 2.84–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one B+0.33- and five Se+0.11- atoms. The Na–B bond length is 3.13 Å. There are a spread of Na–Se bond distances ranging from 3.01–3.37 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The Na–B bond length is 3.25 Å. There are a spread of Na–Se bond distances ranging from 3.06–3.63 Å. In the fourth Na1+ site, Na1+ is bonded in a square pyramidal geometry to five Se+0.11- atoms. There are a spread of Na–Se bond distances ranging from 2.91–3.12 Å. There are nine inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. The B–Se bond length is 2.03 Å. In the second B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Na1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.93–1.99 Å. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. The B–Se bond length is 2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Na1+ and three Se+0.11- atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) B–Se bond length. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. Both B–B bond lengths are 1.77 Å. The B–Se bond length is 2.02 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.79 Å. The B–Se bond length is 2.01 Å. In the eighth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–Se bond length is 2.01 Å. In the ninth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.94–2.00 Å. There are nine inequivalent Se+0.11- sites. In the first Se+0.11- site, Se+0.11- is bonded in a 5-coordinate geometry to four Na1+ and one B+0.33- atom. In the second Se+0.11- site, Se+0.11- is bonded in a 5-coordinate geometry to four Na1+ and one B+0.33- atom. In the third Se+0.11- site, Se+0.11- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.33- atoms. In the fourth Se+0.11- site, Se+0.11- is bonded in a 5-coordinate geometry to four Na1+ and one B+0.33- atom. In the fifth Se+0.11- site, Se+0.11- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.33- atoms. In the sixth Se+0.11- site, Se+0.11- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.33- atoms. In the seventh Se+0.11- site, Se+0.11- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.33- atoms. In the eighth Se+0.11- site, Se+0.11- is bonded in a 3-coordinate geometry to two Na1+ and two B+0.33- atoms. In the ninth Se+0.11- site, Se+0.11- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two B+0.33- atoms.