Materials Data on Rb3Ta2AgSe12 by Materials Project
Rb3Ta2AgSe12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.33- atoms to form distorted TaSe7 pentagonal bipyramids that share an edgeedge with one AgSe4 trigonal pyramid. There are a spread of Ta–Se bond distances ranging from 2.47–2.86 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.45–2.96 Å. Ag3+ is bonded to four Se+1.33- atoms to form distorted AgSe4 trigonal pyramids that share an edgeedge with one TaSe7 pentagonal bipyramid. There are a spread of Ag–Se bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one Ag3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Se–Se bond lengths. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to four Rb1+, one Ta5+, and one Ag3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and one Se+1.33- atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ta5+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and two Se+1.33- atoms. The Se–Se bond length is 2.86 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. In the tenth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one Se+1.33- atom. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Rb1+, two Ta5+, and one Se+1.33- atom. In the twelfth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ta5+ atoms.