Materials Data on Na3B20 by Materials Project
Na3B20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.67–3.06 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.97–3.11 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.64–1.95 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a 1-coordinate geometry to two equivalent Na and six B atoms. There is one shorter (1.73 Å) and two longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.76 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Na and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the sixth B site, B is bonded in a 3-coordinate geometry to four Na and five B atoms. The B–B bond length is 1.71 Å.