AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form AgSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Ag site, Ag(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form AgSe6 octahedra that share corners with two equivalent In(2)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form InSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second In site, In(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form InSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent In(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Se site, Se(2) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Se site, Se(3) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Se site, Se(4) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.
AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form AgSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. The Ag(1)-Se(3) bond length is 3.00 Å. The Ag(1)-Se(4) bond length is 3.02 Å. There is one shorter (2.84 Å) and one longer (2.85 Å) Ag(1)-Se(1) bond length. There is one shorter (2.85 Å) and one longer (2.86 Å) Ag(1)-Se(2) bond length. In the second Ag site, Ag(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form AgSe6 octahedra that share corners with two equivalent In(2)Se6 octahedra, corners with four equivalent Ag(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Ag(2)-Se(1) bond length is 3.03 Å. The Ag(2)-Se(2) bond length is 2.99 Å. There is one shorter (2.84 Å) and one longer (2.85 Å) Ag(2)-Se(3) bond length. There is one shorter (2.85 Å) and one longer (2.86 Å) Ag(2)-Se(4) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form InSe6 octahedra that share corners with two equivalent Ag(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. The In(1)-Se(3) bond length is 2.74 Å. The In(1)-Se(4) bond length is 2.75 Å. There is one shorter (2.83 Å) and one longer (2.87 Å) In(1)-Se(1) bond length. There is one shorter (2.82 Å) and one longer (2.87 Å) In(1)-Se(2) bond length. In the second In site, In(2) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form InSe6 octahedra that share corners with two equivalent Ag(2)Se6 octahedra, corners with four equivalent In(2)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(2)Se6 octahedra, and edges with four equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The In(2)-Se(1) bond length is 2.75 Å. The In(2)-Se(2) bond length is 2.74 Å. There is one shorter (2.83 Å) and one longer (2.88 Å) In(2)-Se(3) bond length. There is one shorter (2.83 Å) and one longer (2.86 Å) In(2)-Se(4) bond length. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Se site, Se(2) is bonded to one Ag(2), two equivalent Ag(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Se site, Se(3) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Se site, Se(4) is bonded to one Ag(1), two equivalent Ag(2), one In(1), and two equivalent In(2) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.