DOI: 10.17188/1284322
title: Materials Data on Ca17(Y7S19)2 by Materials Project

description: Ca17(Y7S19)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, edges with two equivalent YS6 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 2.79–2.88 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–S bond distances ranging from 2.75–2.87 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–S bond distances ranging from 2.82–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–S bond distances ranging from 2.82–2.86 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–S bond distances ranging from 2.84–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.83–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.74–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent YS6 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 2.76–2.87 Å. In the ninth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with twelve CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.97 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.76–2.93 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.74–2.91 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.77–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.95 Å. There are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are five shorter (2.72 Å) and one longer (2.73 Å) Y–S bond lengths. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.74 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 octahedra that share corners with three YS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Y–S bond distances ranging from 2.43–3.15 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Y–S bond distances ranging from 2.61–3.12 Å. In the eighth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Y–S bond distances ranging from 2.58–2.92 Å. In the ninth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two YS6 octahedra, corners with four CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Y–S bond distances ranging from 2.76–2.82 Å. In the tenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Y–S bond distances ranging from 2.79–2.84 Å. In the eleventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.82 Å) and four longer (2.83 Å) Y–S bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the thirteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with four YS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.77–2.81 Å. In the fourteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.81 Å) and three longer (2.82 Å) Y–S bond lengths. There are thirty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Y3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourteenth S2- site, S2- is bonded to one Ca2+ and four Y3+ atoms to form SCaY4 square pyramids that share corners with three SCa3Y3 octahedra, edges with five SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Y3+ atoms. In the sixteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa3Y3 octahedra, edges with ten SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form SCa2Y4 octahedra that share corners with three SCa3Y3 octahedra, corners with two equivalent SCaY4 square pyramids, edges with seven SCa3Y3 octahedra, and edges with three equivalent SCaY4 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighteenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form a mixture of edge and corner-sharing SCa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the nineteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa2Y4 octahedra, a cornercorner with one SCaY4 square pyramid, and edges with twelve SCa3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.