DOI: 10.17188/1284123
title: Materials Data on Yb29S30 by Materials Project

description: Yb29S30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-eight inequivalent Yb+2.07+ sites. In the first Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with five YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Yb–S bond distances ranging from 2.70–2.88 Å. In the second Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with seven YbS5 square pyramids, an edgeedge with one YbS6 octahedra, and edges with three YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.71–2.84 Å. In the third Yb+2.07+ site, Yb+2.07+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Yb–S bond distances ranging from 2.65–2.85 Å. In the fourth Yb+2.07+ site, Yb+2.07+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Yb–S bond distances ranging from 2.69–2.89 Å. In the fifth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with six YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Yb–S bond distances ranging from 2.71–2.83 Å. In the sixth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with six YbS5 square pyramids, edges with three YbS6 octahedra, and edges with four YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.66–2.91 Å. In the seventh Yb+2.07+ site, Yb+2.07+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Yb–S bond distances ranging from 2.68–2.75 Å. In the eighth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with five YbS5 square pyramids, edges with three YbS6 octahedra, and edges with four YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.65–2.94 Å. In the ninth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with eight YbS5 square pyramids, edges with four YbS6 octahedra, and edges with three YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.69–2.91 Å. In the tenth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent YbS5 square pyramids, and edges with eight YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Yb–S bond distances ranging from 2.75–2.98 Å. In the eleventh Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with six YbS5 square pyramids, an edgeedge with one YbS6 octahedra, and edges with three YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.72–2.86 Å. In the twelfth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with eight YbS6 octahedra, and edges with two YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.80–2.87 Å. In the thirteenth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra and edges with ten YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.78–2.91 Å. In the fourteenth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with five YbS5 square pyramids, edges with six YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Yb–S bond distances ranging from 2.65–2.93 Å. In the fifteenth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with four YbS5 square pyramids, edges with four YbS6 octahedra, and edges with four YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.71–2.79 Å. In the sixteenth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with five YbS5 square pyramids, edges with six YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Yb–S bond distances ranging from 2.65–2.94 Å. In the seventeenth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent YbS5 square pyramids, edges with nine YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.80–2.93 Å. In the eighteenth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with three YbS6 octahedra, and edges with seven YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Yb–S bond distances ranging from 2.78–2.91 Å. In the nineteenth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent YbS5 square pyramids, edges with nine YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.81–2.92 Å. In the twentieth Yb+2.07+ site, Yb+2.07+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with eight YbS5 square pyramids, edges with four YbS6 octahedra, and edges with three YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.70–2.91 Å. In the twenty-first Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the twenty-second Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form YbS6 octahedra that share edges with ten YbS6 octahedra and edges with two YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.76–2.81 Å. In the twenty-third Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the twenty-fourth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the twenty-fifth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the twenty-sixth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the twenty-seventh Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the twenty-eighth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form edge-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.75–2.77 Å. In the twenty-ninth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the thirtieth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.86 Å. In the thirty-first Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the thirty-second Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the thirty-third Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the thirty-fourth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.82–2.85 Å. In the thirty-fifth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Yb–S bond distances ranging from 2.82–2.86 Å. In the thirty-sixth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form edge-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.75–2.77 Å. In the thirty-seventh Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Yb–S bond distances ranging from 2.82–2.87 Å. In the thirty-eighth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Yb–S bond distances ranging from 2.76–2.93 Å. In the thirty-ninth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Yb–S bond distances ranging from 2.81–2.86 Å. In the fortieth Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Yb–S bond distances ranging from 2.77–2.91 Å. In the forty-first Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Yb–S bond distances ranging from 2.78–2.94 Å. In the forty-second Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Yb–S bond distances ranging from 2.74–2.89 Å. In the forty-third Yb+2.07+ site, Yb+2.07+ is bonded to six S2- atoms to form a mixture of corner and edge-s