K2(NbSe2)3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent Se(4) and four equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 trigonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 trigonal bipyramids. In the third Se site, Se(3) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 square pyramids. In the fourth Se site, Se(4) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 square pyramids.
K2(NbSe2)3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent Se(4) and four equivalent Se(3) atoms. Both K(1)-Se(4) bond lengths are 3.23 Å. All K(1)-Se(3) bond lengths are 3.23 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Both K(2)-Se(2) bond lengths are 3.23 Å. All K(2)-Se(1) bond lengths are 3.24 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. The Nb(1)-Se(2) bond length is 2.63 Å. The Nb(1)-Se(4) bond length is 2.63 Å. Both Nb(1)-Se(1) bond lengths are 2.63 Å. There is one shorter (2.63 Å) and one longer (2.64 Å) Nb(1)-Se(3) bond length. In the second Nb site, Nb(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. The Nb(2)-Se(2) bond length is 2.62 Å. The Nb(2)-Se(4) bond length is 2.63 Å. Both Nb(2)-Se(1) bond lengths are 2.62 Å. Both Nb(2)-Se(3) bond lengths are 2.62 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 trigonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 trigonal bipyramids. In the third Se site, Se(3) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 square pyramids. In the fourth Se site, Se(4) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeK2Nb3 square pyramids.