Li3BiH8O7 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one H(2), one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(3), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. Bi(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form distorted edge-sharing BiO5 square pyramids. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(2) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(3) and one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(2), one H(1), and one H(4) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), two equivalent Li(2), one Bi(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Li(1), one H(1), and one H(5) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Bi(1), and one H(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), and two equivalent Bi(1) atoms. In the seventh O site, O(7) is bonded in a water-like geometry to one Li(3), one H(7), and one H(8) atom.
Li3BiH8O7 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.43 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(6) bond length is 2.62 Å. There is one shorter (1.99 Å) and one longer (2.24 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one H(2), one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms. The Li(2)-H(2) bond length is 2.14 Å. The Li(2)-O(1) bond length is 2.24 Å. The Li(2)-O(2) bond length is 2.34 Å. The Li(2)-O(5) bond length is 2.58 Å. The Li(2)-O(6) bond length is 1.95 Å. There is one shorter (2.20 Å) and one longer (2.30 Å) Li(2)-O(3) bond length. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(3), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. The Li(3)-H(3) bond length is 2.12 Å. The Li(3)-O(2) bond length is 2.53 Å. The Li(3)-O(3) bond length is 2.07 Å. The Li(3)-O(6) bond length is 2.16 Å. The Li(3)-O(7) bond length is 2.36 Å. There is one shorter (1.93 Å) and one longer (2.28 Å) Li(3)-O(5) bond length. Bi(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form distorted edge-sharing BiO5 square pyramids. The Bi(1)-O(2) bond length is 2.36 Å. The Bi(1)-O(3) bond length is 2.42 Å. The Bi(1)-O(5) bond length is 2.37 Å. There is one shorter (2.13 Å) and one longer (2.25 Å) Bi(1)-O(6) bond length. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. The H(1)-O(1) bond length is 1.61 Å. The H(1)-O(4) bond length is 1.02 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Li(2) and one O(2) atom. The H(2)-O(2) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one Li(3) and one O(3) atom. The H(3)-O(3) bond length is 0.97 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(1) atom. The H(4)-O(1) bond length is 0.98 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. The H(5)-O(4) bond length is 1.00 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. The H(6)-O(5) bond length is 0.98 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. The H(7)-O(7) bond length is 1.00 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(7) atom. The H(8)-O(7) bond length is 1.00 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(2), one H(1), and one H(4) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), two equivalent Li(2), one Bi(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Li(1), one H(1), and one H(5) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Bi(1), and one H(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), and two equivalent Bi(1) atoms. In the seventh O site, O(7) is bonded in a water-like geometry to one Li(3), one H(7), and one H(8) atom.