DOI: 10.17188/1284196
title: Materials Data on Ca28(Yb5S16)3 by Materials Project

description: Ca28(Yb5S16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca sites. In the first Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, an edgeedge with one YbS6 octahedra, and edges with nine CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are five shorter (2.84 Å) and one longer (2.86 Å) Ca–S bond lengths. In the second Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with three YbS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.83 Å) and four longer (2.85 Å) Ca–S bond lengths. In the third Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with five CaS6 octahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.82–2.88 Å. In the fourth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with three equivalent YbS6 octahedra, edges with two YbS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.83–2.86 Å. In the fifth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with three equivalent YbS6 octahedra, edges with four YbS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–S bond distances ranging from 2.80–2.84 Å. In the sixth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four CaS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.83–2.86 Å. In the seventh Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four CaS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (2.84 Å) and three longer (2.85 Å) Ca–S bond lengths. In the eighth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.85 Å) and four longer (2.86 Å) Ca–S bond lengths. In the ninth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ca–S bond distances ranging from 2.84–2.87 Å. In the tenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four CaS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.84 Å) and three longer (2.85 Å) Ca–S bond lengths. In the eleventh Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four CaS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.84 Å) and two longer (2.85 Å) Ca–S bond lengths. In the twelfth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.85 Å) and four longer (2.86 Å) Ca–S bond lengths. In the thirteenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.85 Å) and five longer (2.86 Å) Ca–S bond lengths. In the fourteenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four CaS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.84 Å) and two longer (2.85 Å) Ca–S bond lengths. In the fifteenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four CaS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.84 Å) and three longer (2.85 Å) Ca–S bond lengths. In the sixteenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.81–2.89 Å. In the seventeenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.85 Å) and four longer (2.86 Å) Ca–S bond lengths. In the eighteenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.85 Å) and four longer (2.86 Å) Ca–S bond lengths. In the nineteenth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with five CaS6 octahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.83–2.85 Å. In the twentieth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.81–2.89 Å. In the twenty-first Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–S bond distances ranging from 2.83–2.86 Å. In the twenty-second Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with three YbS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.82–2.89 Å. In the twenty-third Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with three equivalent YbS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ca–S bond distances ranging from 2.83–2.87 Å. In the twenty-fourth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with nine CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.82–2.90 Å. In the twenty-fifth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.84 Å) and four longer (2.85 Å) Ca–S bond lengths. In the twenty-sixth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with three YbS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.81–2.89 Å. In the twenty-seventh Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.84 Å) and four longer (2.85 Å) Ca–S bond lengths. In the twenty-eighth Ca site, Ca is bonded to six S atoms to form CaS6 octahedra that share corners with three equivalent YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–S bond distances ranging from 2.79–2.85 Å. There are fifteen inequivalent Yb sites. In the first Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with three YbS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–S bond distances ranging from 2.81–2.86 Å. In the second Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.83 Å) and one longer (2.84 Å) Yb–S bond lengths. In the third Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Yb–S bond distances ranging from 2.81–2.84 Å. In the fourth Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with three equivalent CaS6 octahedra, edges with three YbS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Yb–S bond distances ranging from 2.79–2.82 Å. In the fifth Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.83 Å) and three longer (2.84 Å) Yb–S bond lengths. In the sixth Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are five shorter (2.83 Å) and one longer (2.84 Å) Yb–S bond lengths. In the seventh Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share edges with four YbS6 octahedra and edges with eight CaS6 octahedra. There are three shorter (2.76 Å) and three longer (2.77 Å) Yb–S bond lengths. In the eighth Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.83 Å) and one longer (2.84 Å) Yb–S bond lengths. In the ninth Yb site, Yb is bonded to six S atoms to form YbS6 octahedra that share corners with six CaS6 octahedra, edges with four YbS6 octahedra, and edges with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.8