TiS2 crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 11-coordinate geometry to five equivalent S(2) and six equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a body-centered cubic geometry to six equivalent Ti(1) and two equivalent S(1) atoms. In the second S site, S(2) is bonded to five equivalent Ti(1) atoms to form a mixture of corner and edge-sharing STi5 trigonal bipyramids.
TiS2 crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 11-coordinate geometry to five equivalent S(2) and six equivalent S(1) atoms. There are two shorter (2.49 Å) and three longer (2.67 Å) Ti(1)-S(2) bond lengths. All Ti(1)-S(1) bond lengths are 2.94 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a body-centered cubic geometry to six equivalent Ti(1) and two equivalent S(1) atoms. Both S(1)-S(1) bond lengths are 2.49 Å. In the second S site, S(2) is bonded to five equivalent Ti(1) atoms to form a mixture of corner and edge-sharing STi5 trigonal bipyramids.