Materials Data on Cs2Hg(BSe)9 by Materials Project
Cs2Hg(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.21 Å. Hg1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.60–3.40 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.99 Å. In the eighth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) B–Se bond length. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two B+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Cs1+, one Hg1+, and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Cs1+, one Hg1+, and one B+1.67+ atom. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Hg1+, and one B+1.67+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Hg1+, and one B+1.67+ atom.