DOI: 10.17188/1284079
title: Materials Data on Yb16S29 by Materials Project

description: Yb16S29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted face, edge, and corner-sharing YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Yb–S bond distances ranging from 2.77–3.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.30 Å. In the third Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted face, edge, and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Yb–S bond distances ranging from 2.77–3.22 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS6 square pyramids, edges with five YbS6 octahedra, an edgeedge with one YbS5 square pyramid, and a faceface with one YbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Yb–S bond distances ranging from 2.76–3.13 Å. In the fifth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–3.10 Å. In the sixth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Yb–S bond distances ranging from 2.74–3.11 Å. In the seventh Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form YbS6 octahedra that share corners with four YbS6 octahedra, edges with six YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. In the eighth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Yb–S bond distances ranging from 2.76–3.08 Å. In the ninth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, edges with seven YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Yb–S bond distances ranging from 2.77–3.26 Å. In the tenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.78–3.16 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–S bond distances ranging from 2.79–3.04 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.78–3.19 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, edges with five YbS6 octahedra, and an edgeedge with one YbS6 square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Yb–S bond distances ranging from 2.76–3.05 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to seven S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.33 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with four YbS6 octahedra, edges with four YbS6 octahedra, an edgeedge with one YbS5 square pyramid, and a faceface with one YbS6 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to five S+1.66- atoms to form a mixture of edge and corner-sharing YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.75–2.78 Å. There are twenty-nine inequivalent S+1.66- sites. In the first S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) S–S bond length. In the second S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the third S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. There are one shorter (2.01 Å) and one longer (2.11 Å) S–S bond lengths. In the fourth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the fifth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the sixth S+1.66- site, S+1.66- is bonded in a 2-coordinate geometry to one Yb3+ and two S+1.66- atoms. The S–S bond length is 2.15 Å. In the seventh S+1.66- site, S+1.66- is bonded in a distorted L-shaped geometry to one Yb3+ and one S+1.66- atom. The S–S bond length is 1.94 Å. In the eighth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the ninth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the tenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. The S–S bond length is 2.00 Å. In the eleventh S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twelfth S+1.66- site, S+1.66- is bonded in a distorted L-shaped geometry to one Yb3+ and one S+1.66- atom. The S–S bond length is 1.98 Å. In the thirteenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to one Yb3+ and two S+1.66- atoms. The S–S bond length is 1.96 Å. In the fourteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the fifteenth S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. In the sixteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the seventeenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the eighteenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the nineteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twentieth S+1.66- site, S+1.66- is bonded in an L-shaped geometry to one Yb3+ and one S+1.66- atom. In the twenty-first S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-second S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-third S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-fourth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-fifth S+1.66- site, S+1.66- is bonded in an L-shaped geometry to one Yb3+ and one S+1.66- atom. In the twenty-sixth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-seventh S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-eighth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-ninth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids.