Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. There are seven inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Cs(4), two equivalent In(3), one As(1), one As(4), and one As(5) atom. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one In(2), two equivalent In(1), one As(1), one As(2), one As(4), and one As(5) atom. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one Cs(4), two equivalent In(2), two equivalent In(3), one As(3), and two equivalent As(4) atoms. In the fourth Cs site, Cs(4) is bonded in a 13-coordinate geometry to one Cs(1), one Cs(3), one Cs(5), one Cs(6), one Nb(1), one In(1), one In(2), one In(3), one As(1), one As(2), one As(3), one As(4), and one As(5) atom. In the fifth Cs site, Cs(5) is bonded in a 1-coordinate geometry to one Cs(4), one As(2), one As(5), and two equivalent As(1) atoms. In the sixth Cs site, Cs(6) is bonded in a 5-coordinate geometry to one Cs(4), one In(1), one As(4), one As(5), and two equivalent As(2) atoms. In the seventh Cs site, Cs(7) is bonded in a 5-coordinate geometry to one In(2), one As(1), one As(5), and two equivalent As(3) atoms. Nb(1) is bonded in a tetrahedral geometry to one Cs(4), one As(1), one As(2), one As(3), and one As(5) atom. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Cs(4), one Cs(6), two equivalent Cs(2), one As(1), one As(2), and one As(4) atom. In the second In site, In(2) is bonded in a 3-coordinate geometry to one Cs(2), one Cs(4), one Cs(7), two equivalent Cs(3), one As(2), one As(3), and one As(4) atom. In the third In site, In(3) is bonded in a 3-coordinate geometry to one Cs(4), two equivalent Cs(1), two equivalent Cs(3), one As(1), one As(3), and one As(4) atom. There are five inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), one Cs(7), two equivalent Cs(5), one Nb(1), one In(1), and one In(3) atom. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Cs(2), one Cs(4), one Cs(5), two equivalent Cs(6), one Nb(1), one In(1), and one In(2) atom. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(7), one Nb(1), one In(2), and one In(3) atom. In the fourth As site, As(4) is bonded in a 9-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), one Cs(6), two equivalent Cs(3), one In(1), one In(2), and one In(3) atom. In the fifth As site, As(5) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), one Cs(5), one Cs(6), one Cs(7), and one Nb(1) atom.
Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. There are seven inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Cs(4), two equivalent In(3), one As(1), one As(4), and one As(5) atom. The Cs(1)-Cs(4) bond length is 4.17 Å. There is one shorter (4.18 Å) and one longer (4.31 Å) Cs(1)-In(3) bond length. The Cs(1)-As(1) bond length is 3.87 Å. The Cs(1)-As(4) bond length is 4.10 Å. The Cs(1)-As(5) bond length is 3.63 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one In(2), two equivalent In(1), one As(1), one As(2), one As(4), and one As(5) atom. The Cs(2)-In(2) bond length is 3.71 Å. There is one shorter (3.89 Å) and one longer (4.41 Å) Cs(2)-In(1) bond length. The Cs(2)-As(1) bond length is 3.75 Å. The Cs(2)-As(2) bond length is 4.03 Å. The Cs(2)-As(4) bond length is 3.65 Å. The Cs(2)-As(5) bond length is 3.74 Å. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one Cs(4), two equivalent In(2), two equivalent In(3), one As(3), and two equivalent As(4) atoms. The Cs(3)-Cs(4) bond length is 3.85 Å. There is one shorter (3.77 Å) and one longer (4.24 Å) Cs(3)-In(2) bond length. There is one shorter (3.75 Å) and one longer (4.08 Å) Cs(3)-In(3) bond length. The Cs(3)-As(3) bond length is 3.83 Å. There is one shorter (3.72 Å) and one longer (3.79 Å) Cs(3)-As(4) bond length. In the fourth Cs site, Cs(4) is bonded in a 13-coordinate geometry to one Cs(1), one Cs(3), one Cs(5), one Cs(6), one Nb(1), one In(1), one In(2), one In(3), one As(1), one As(2), one As(3), one As(4), and one As(5) atom. The Cs(4)-Cs(5) bond length is 4.01 Å. The Cs(4)-Cs(6) bond length is 3.99 Å. The Cs(4)-Nb(1) bond length is 3.70 Å. The Cs(4)-In(1) bond length is 3.72 Å. The Cs(4)-In(2) bond length is 3.77 Å. The Cs(4)-In(3) bond length is 3.60 Å. The Cs(4)-As(1) bond length is 3.65 Å. The Cs(4)-As(2) bond length is 3.56 Å. The Cs(4)-As(3) bond length is 3.71 Å. The Cs(4)-As(4) bond length is 3.75 Å. The Cs(4)-As(5) bond length is 4.01 Å. In the fifth Cs site, Cs(5) is bonded in a 1-coordinate geometry to one Cs(4), one As(2), one As(5), and two equivalent As(1) atoms. The Cs(5)-As(2) bond length is 3.77 Å. The Cs(5)-As(5) bond length is 3.60 Å. There is one shorter (3.97 Å) and one longer (3.99 Å) Cs(5)-As(1) bond length. In the sixth Cs site, Cs(6) is bonded in a 5-coordinate geometry to one Cs(4), one In(1), one As(4), one As(5), and two equivalent As(2) atoms. The Cs(6)-In(1) bond length is 4.12 Å. The Cs(6)-As(4) bond length is 4.14 Å. The Cs(6)-As(5) bond length is 3.59 Å. There is one shorter (3.86 Å) and one longer (4.05 Å) Cs(6)-As(2) bond length. In the seventh Cs site, Cs(7) is bonded in a 5-coordinate geometry to one In(2), one As(1), one As(5), and two equivalent As(3) atoms. The Cs(7)-In(2) bond length is 4.00 Å. The Cs(7)-As(1) bond length is 3.99 Å. The Cs(7)-As(5) bond length is 3.82 Å. There is one shorter (3.74 Å) and one longer (3.89 Å) Cs(7)-As(3) bond length. Nb(1) is bonded in a tetrahedral geometry to one Cs(4), one As(1), one As(2), one As(3), and one As(5) atom. The Nb(1)-As(1) bond length is 2.50 Å. The Nb(1)-As(2) bond length is 2.54 Å. The Nb(1)-As(3) bond length is 2.54 Å. The Nb(1)-As(5) bond length is 2.41 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Cs(4), one Cs(6), two equivalent Cs(2), one As(1), one As(2), and one As(4) atom. The In(1)-As(1) bond length is 2.88 Å. The In(1)-As(2) bond length is 2.81 Å. The In(1)-As(4) bond length is 2.91 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to one Cs(2), one Cs(4), one Cs(7), two equivalent Cs(3), one As(2), one As(3), and one As(4) atom. The In(2)-As(2) bond length is 2.84 Å. The In(2)-As(3) bond length is 2.84 Å. The In(2)-As(4) bond length is 2.88 Å. In the third In site, In(3) is bonded in a 3-coordinate geometry to one Cs(4), two equivalent Cs(1), two equivalent Cs(3), one As(1), one As(3), and one As(4) atom. The In(3)-As(1) bond length is 2.84 Å. The In(3)-As(3) bond length is 2.81 Å. The In(3)-As(4) bond length is 2.92 Å. There are five inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), one Cs(7), two equivalent Cs(5), one Nb(1), one In(1), and one In(3) atom. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Cs(2), one Cs(4), one Cs(5), two equivalent Cs(6), one Nb(1), one In(1), and one In(2) atom. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(7), one Nb(1), one In(2), and one In(3) atom. In the fourth As site, As(4) is bonded in a 9-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), one Cs(6), two equivalent Cs(3), one In(1), one In(2), and one In(3) atom. In the fifth As site, As(5) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), one Cs(5), one Cs(6), one Cs(7), and one Nb(1) atom.