Materials Data on Rb2InGe4As7 by Materials Project
Rb2InGe4As7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Rb–As bond distances ranging from 3.77–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Rb–As bond distances ranging from 3.58–3.94 Å. In3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–As bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.50–2.55 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.48–2.55 Å. In the third Ge4+ site, Ge4+ is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.49 Å. In the fourth Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.47–2.58 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ge4+ atoms. In the second As3- site, As3- is bonded to two equivalent Rb1+, one In3+, and two equivalent Ge4+ atoms to form distorted edge-sharing AsRb2InGe2 square pyramids. In the third As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent In3+, and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ge4+ atoms. In the fifth As3- site, As3- is bonded in a 3-coordinate geometry to three Rb1+ and three Ge4+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to three Rb1+, one Ge4+, and two equivalent As3- atoms. Both As–As bond lengths are 2.51 Å. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to three Rb1+, one Ge4+, and two equivalent As3- atoms.