Materials Data on Tb11S16 by Materials Project

Abstract

Tb11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.21 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.14 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.18 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.16 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.02 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with six STb6 octahedra, corners with three STb5 square pyramids, corners with six STb5 trigonal bipyramids, edges with two STb6 octahedra, edges with two equivalent STb5 square pyramids, edges with two equivalent STb5 trigonal bipyramids, faces with four STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 21–48°. In the second S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with seven STb6 octahedra, corners with six STb5 square pyramids, corners with three STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, and faces with three STb6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the third S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with five STb6 octahedra, corners with five STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two equivalent STb5 square pyramids, an edgeedge with one STb5 trigonal bipyramid, faces with three STb6 octahedra, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–50°. In the fourth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with two STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, an edgeedge with one STb5 square pyramid, edges with two equivalent STb5 trigonal bipyramids, faces with two STb6 octahedra, and faces with three STb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the fifth S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with ten STb6 octahedra, corners with three STb5 square pyramids, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the sixth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with five STb5 square pyramids, corners with two STb5 trigonal bipyramids, edges with four STb6 octahedra, an edgeedge with one STb5 square pyramid, an edgeedge with one STb5 trigonal bipyramid, faces with two equivalent STb6 octahedra, a faceface with one STb5 square pyramid, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with eight STb6 octahedra, corners with four STb5 square pyramids, a cornercorner with one STb5 trigonal bipyramid, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the eighth S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with eight STb6 octahedra, corners with four equivalent STb5 square pyramids, corners with four STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, faces with two STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 11–55°.