Li3RhH6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(2), and four equivalent H(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one H(3), one H(4), and two equivalent H(2) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(3), two equivalent H(1), and two equivalent H(2) atoms. Rh(1) is bonded in an octahedral geometry to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Rh(1) atom. In the second H site, H(1) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(1), and one Rh(1) atom. In the third H site, H(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Rh(1) atom. In the fourth H site, H(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one Rh(1) atom.
Li3RhH6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(2), and four equivalent H(1) atoms. The Li(1)-H(4) bond length is 2.14 Å. Both Li(1)-H(2) bond lengths are 2.06 Å. There are two shorter (2.05 Å) and two longer (2.19 Å) Li(1)-H(1) bond lengths. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one H(3), one H(4), and two equivalent H(2) atoms. The Li(2)-H(3) bond length is 1.95 Å. The Li(2)-H(4) bond length is 1.89 Å. Both Li(2)-H(2) bond lengths are 2.07 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(3), two equivalent H(1), and two equivalent H(2) atoms. The Li(3)-H(3) bond length is 1.84 Å. Both Li(3)-H(1) bond lengths are 2.27 Å. Both Li(3)-H(2) bond lengths are 1.99 Å. Rh(1) is bonded in an octahedral geometry to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms. The Rh(1)-H(3) bond length is 1.64 Å. The Rh(1)-H(4) bond length is 1.62 Å. Both Rh(1)-H(1) bond lengths are 1.65 Å. Both Rh(1)-H(2) bond lengths are 1.65 Å. There are four inequivalent H sites. In the first H site, H(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Rh(1) atom. In the second H site, H(1) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(1), and one Rh(1) atom. In the third H site, H(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Rh(1) atom. In the fourth H site, H(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one Rh(1) atom.