Performance of a 3 cc Yb+ trap as a microwave clock after 10 years
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Thrasher, Daniel Adam↗
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Materials Data on Yb43Se45 by Materials Project
Yb43Se45 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty-one inequivalent Yb sites. In the first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the second Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with two equivalent YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.85 Å) and four longer (2.95 Å) Yb–Se bond lengths. In the third Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.81–2.97 Å. In the fourth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the fifth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.82–2.97 Å. In the sixth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the seventh Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–Se bond distances ranging from 2.80–2.96 Å. In the eighth Yb site, Yb is bonded to six Se atoms to form edge-sharing YbSe6 octahedra. All Yb–Se bond lengths are 2.93 Å. In the ninth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.84–2.97 Å. In the tenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.94–3.00 Å. In the eleventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, corners with four YbSe5 square pyramids, edges with seven YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.91–3.03 Å. In the twelfth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the thirteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with six YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.90–3.01 Å. In the fourteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share edges with three YbSe6 octahedra and edges with nine YbSe5 square pyramids. All Yb–Se bond lengths are 2.93 Å. In the fifteenth Yb site, Yb is bonded to six Se atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Yb–Se bond lengths are 2.95 Å. In the sixteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.96–2.99 Å. In the seventeenth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with four YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with five YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the eighteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the nineteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.00 Å. In the twentieth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.80–2.98 Å. In the twenty-first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with five YbSe6 octahedra, corners with four YbSe5 square pyramids, and edges with six YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Yb–Se bond distances ranging from 2.80–2.94 Å. In the twenty-second Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, and edges with twelve YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-third Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-fourth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.02 Å. In the twenty-fifth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.03 Å. In the twenty-sixth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.01 Å. In the twenty-seventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.94–3.02 Å. In the twenty-eighth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with six YbSe6 octahedra, and edges with six YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-ninth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the thirtieth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the thirty-first Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.91–2.97 Å. There are thirty-three inequivalent Se sites. In the first Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the second Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two equivalent SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the third Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fourth Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fifth Se site, Se is bonded to five Yb atoms to form SeY
36 MATERIALS SCIENCE↗
Materials Data on Yb22Fe7S40 by Materials Project
Yb22Fe7S40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Yb+2.68+ sites. In the first Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the second Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.85 Å. In the third Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are three shorter (2.80 Å) and three longer (2.81 Å) Yb–S bond lengths. In the fourth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.82 Å. In the fifth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.65–2.85 Å. In the sixth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.76–2.87 Å. In the seventh Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.76–2.87 Å. In the eighth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are one shorter (2.79 Å) and five longer (2.80 Å) Yb–S bond lengths. In the ninth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.81 Å. In the tenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–S bond distances ranging from 2.66–2.91 Å. In the eleventh Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.76–2.90 Å. In the twelfth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.72–2.75 Å. In the thirteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, a cornercorner with one FeS4 tetrahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Yb–S bond distances ranging from 2.69–2.91 Å. In the fourteenth Yb+2.68+ site, Yb+2.68+ 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 2–7°. There are a spread of Yb–S bond distances ranging from 2.72–2.80 Å. In the fifteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra and edges with seven YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.88 Å. In the sixteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.70–2.73 Å. In the seventeenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one FeS4 tetrahedra and edges with nine YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.70–2.87 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are one shorter (2.11 Å) and three longer (2.16 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.23 Å) and two longer (2.24 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Fe–S bond lengths are 2.25 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.12 Å) and one longer (2.13 Å) Fe–S bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.21 Å) and two longer (2.22 Å) Fe–S bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.24 Å) and one longer (2.25 Å) Fe–S bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.25 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.68+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.68+ atoms. In the twenty-third S2- site, S2- is bonded to five Yb+2.68+ atoms to form edge-sharing SYb5 square pyramids. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Yb2FeS4 by Materials Project
FeYb2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ 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 2–6°. There are a spread of Yb–S bond distances ranging from 2.75–2.81 Å. In the second Yb+2.50+ site, Yb+2.50+ 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 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–2.82 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form edge-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.76 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Yb–S bond distances ranging from 2.68–2.85 Å. In the fifth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–2.81 Å. In the sixth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 Å. In the seventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 Å. In the eighth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with four FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Yb–S bond distances ranging from 2.83–2.99 Å. In the ninth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 Å. In the tenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the eleventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 Å. In the twelfth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the thirteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.70–2.97 Å. In the fourteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.69–2.84 Å. In the fifteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.81 Å. In the sixteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra and edges with eight YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.82 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.14–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with ten YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–S bond distances ranging from 2.19–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with six YbS6 octahedra and faces with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.41–2.46 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent YbS6 octahedra, edges with six YbS6 octahedra, and faces with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–S bond distances ranging from 2.43–2.61 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–S bond distances ranging from 2.16–2.26 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.99 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb+2.50+ and two Fe3+ atoms. In the eighteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the twenty-first S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-fourth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-fifth S2- site, S2- is bonded to five Yb+2.50+ atoms to form edge-sharing SYb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb5 square pyramid and edges with three SYb3Fe2 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the thirty-second S2- site, S2- is bonded to five Yb+2.50+ atoms to form SYb5 square pyramids that share corners with three SYb3Fe2 square pyramids and edges with two equivalent SYb5 square pyramids.
36 MATERIALS SCIENCE↗
Materials Data on Yb9(Fe3S10)2 by Materials Project
Yb9(Fe3S10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb+2.44+ sites. In the first Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, a cornercorner with one FeS5 square pyramid, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Yb–S bond distances ranging from 2.72–2.85 Å. In the second Yb+2.44+ site, Yb+2.44+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.63–3.02 Å. In the third Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the fourth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.63–3.00 Å. In the fifth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.95 Å. In the sixth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the seventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.91 Å. In the eighth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.64–2.99 Å. In the ninth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the tenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.89 Å. In the eleventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.90 Å. In the twelfth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with three YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Yb–S bond distances ranging from 2.70–2.99 Å. In the thirteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.91 Å. In the fourteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the fifteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.95 Å. In the sixteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, edges with five YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.75–2.88 Å. In the seventeenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a cornercorner with one FeS4 tetrahedra, edges with two YbS6 octahedra, edges with two FeS6 octahedra, and an edgeedge with one FeS5 square pyramid. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Yb–S bond distances ranging from 2.73–2.85 Å. In the eighteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS5 square pyramid and edges with six YbS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.47 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with five YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.75 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.79 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.78 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the eighth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.32 Å. In the ninth Fe3+ site, Fe3+ is bonded to five S2- atoms to form distorted FeS5 square pyramids that share a cornercorner with one FeS6 octahedra, corners with two YbS6 octahedra, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with seven YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.73 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with eight YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Fe–S bond distances ranging from 2.18–2.40 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.42 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb+2.44+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded to four Yb+2.44+ and one Fe3+ atom to form distorted edge-sharing SYb4Fe square pyramids. In the fifteenth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid and an edgeedge with one SYb4Fe square pyramid. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twentieth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid, edges with two equivalent SYb4Fe square pyramids, and a faceface with one SYb3F
36 MATERIALS SCIENCE↗
Materials Data on Yb15Mg5Ge16 by Materials Project
Mg5Yb15Ge16 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.81–3.15 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.85–2.94 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.80–3.19 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.79–3.00 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.79–3.10 Å. There are fifteen inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.33 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.09–3.42 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.56 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.06–3.50 Å. In the fifth Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.96–3.11 Å. In the sixth Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.10 Å. In the seventh Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.13 Å. In the eighth Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.96–3.10 Å. In the ninth Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.04 Å. In the tenth Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.11 Å. In the eleventh Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.95–3.06 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.06–3.46 Å. In the thirteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.99–3.44 Å. In the fourteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.27 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.03–3.30 Å. There are sixteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two Mg, five Yb, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two Mg, five Yb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Yb, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Yb, and one Ge atom. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Yb, and one Ge atom. In the eleventh Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. In the twelfth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Yb, and one Ge atom. In the thirteenth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Yb, and one Ge atom. In the fourteenth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom. In the fifteenth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom. In the sixteenth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom.
36 MATERIALS SCIENCE↗
Materials Data on Yb2FeS4 by Materials Project
FeYb2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with six FeS4 tetrahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Yb–S bond distances ranging from 2.82–2.86 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.89 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent FeS4 tetrahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Yb–S bond distances ranging from 2.64–2.81 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.92 Å. In the fifth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.80–3.00 Å. In the sixth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.78–2.82 Å. In the seventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Yb–S bond distances ranging from 2.62–2.86 Å. In the eighth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are two shorter (2.81 Å) and four longer (2.82 Å) Yb–S bond lengths. In the ninth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.78–2.84 Å. In the tenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.84 Å. In the eleventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.77–2.85 Å. In the twelfth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.76–2.85 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with ten YbS6 octahedra and a faceface with one YbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–S bond distances ranging from 2.19–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–S bond distances ranging from 2.20–2.28 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.27 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.84 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are one shorter (2.15 Å) and three longer (2.24 Å) Fe–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded to four Yb+2.50+ and one Fe3+ atom to form distorted corner-sharing SYb4Fe square pyramids. In the fifth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted edge-sharing SYb3Fe2 square pyramids. In the sixth S2- site, S2- is bonded to four Yb+2.50+ and one Fe3+ atom to form SYb4Fe square pyramids that share corners with five SYb4Fe square pyramids and an edgeedge with one SYb3Fe2 square pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.50+ and one Fe3+ atom. In the eighth S2- site, S2- is bonded in a T-shaped geometry to three Yb+2.50+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the eleventh S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent SYb4Fe square pyramids and edges with two equivalent SYb3Fe2 square pyramids. In the twelfth S2- site, S2- is bonded in a square co-planar geometry to three Yb+2.50+ and one Fe3+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Yb12Ga19Au25 by Materials Project
Yb12Au25Ga19 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to nine Au and seven Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.19–3.57 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.14–3.66 Å. There are two shorter (3.27 Å) and four longer (3.42 Å) Yb–Ga bond lengths. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Yb–Au bond distances ranging from 3.18–3.30 Å. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.59 Å. There are two shorter (3.38 Å) and four longer (3.47 Å) Yb–Ga bond lengths. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.08–3.56 Å. There are a spread of Yb–Ga bond distances ranging from 3.21–3.57 Å. In the sixth Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and nine Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.25–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.07–3.31 Å. In the seventh Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ga atoms. There are two shorter (3.07 Å) and four longer (3.29 Å) Yb–Au bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) Yb–Ga bond lengths. In the eighth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.61 Å. There are a spread of Yb–Ga bond distances ranging from 3.14–3.42 Å. There are sixteen inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.57–2.74 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Yb, one Au, and four Ga atoms. The Au–Au bond length is 3.05 Å. There are a spread of Au–Ga bond distances ranging from 2.56–2.70 Å. In the third Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.59–2.71 Å. In the fourth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.63–2.71 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to four Yb, three Au, and three Ga atoms. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.64 Å) and one longer (2.69 Å) Au–Ga bond lengths. In the sixth Au site, Au is bonded in a 6-coordinate geometry to four Yb, four equivalent Au, and four Ga atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Au–Ga bond lengths. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four equivalent Yb, two equivalent Au, and four Ga atoms. Both Au–Au bond lengths are 2.90 Å. There are two shorter (2.63 Å) and two longer (2.69 Å) Au–Ga bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Yb, five Au, and one Ga atom. There are two shorter (2.84 Å) and two longer (2.93 Å) Au–Au bond lengths. The Au–Ga bond length is 2.70 Å. In the ninth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Au–Ga bond lengths. In the tenth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) Au–Ga bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.64–2.70 Å. In the twelfth Au site, Au is bonded in a 10-coordinate geometry to four Yb and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.72 Å) Au–Ga bond lengths. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to five Yb, two equivalent Au, and one Ga atom. The Au–Ga bond length is 2.52 Å. In the fourteenth Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Yb and four equivalent Au atoms. In the fifteenth Au site, Au is bonded in a 8-coordinate geometry to four equivalent Yb and eight Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.76–2.81 Å. In the sixteenth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Au–Ga bond lengths. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Yb, four Au, and one Ga atom. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to four Yb, three Au, and one Ga atom. In the ninth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the twelfth Ga site, Ga is bonded in a 5-coordinate geometry to three Yb and five Au atoms.
36 MATERIALS SCIENCE↗
Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project
Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge
36 MATERIALS SCIENCE↗
Materials Data on LiYb8Ge13 by Materials Project
LiYb8Ge13 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to three Yb and five Ge atoms. There are a spread of Li–Yb bond distances ranging from 2.84–3.08 Å. There are a spread of Li–Ge bond distances ranging from 2.45–2.88 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.77–3.31 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.36 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.77–3.25 Å. In the fourth Yb site, Yb is bonded in a 1-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.79–3.68 Å. In the fifth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.48 Å. In the sixth Yb site, Yb is bonded in a 3-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.86–3.52 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.06–3.40 Å. In the eighth Yb site, Yb is bonded in a 1-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.82–3.46 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, four Yb, and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.51–2.77 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, four Yb, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.49 Å. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to one Li, three Yb, and two Ge atoms. There are one shorter (2.44 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 6-coordinate geometry to four Yb and two Ge atoms. The Ge–Ge bond length is 2.41 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to four Yb and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.67 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.45 Å) and one longer (2.82 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 10-coordinate geometry to five Yb and two Ge atoms. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, four Yb, and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 6-coordinate geometry to four Yb and two Ge atoms.
36 MATERIALS SCIENCE↗
Materials Data on LiYb8Ge13 by Materials Project
LiYb8Ge13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to one Yb and eight Ge atoms. The Li–Yb bond length is 3.30 Å. There are a spread of Li–Ge bond distances ranging from 2.69–2.86 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.07–3.39 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.50 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to one Li and ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.10–3.42 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.27 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.96–3.33 Å. In the sixth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.02–3.22 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.88–3.16 Å. In the eighth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.25 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, five Yb, and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, four Yb, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.59–2.86 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb and two Ge atoms. The Ge–Ge bond length is 2.57 Å. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. The Ge–Ge bond length is 2.57 Å. In the ninth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the eleventh Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms.
36 MATERIALS SCIENCE↗
Materials Data on LiYb8Ge13 by Materials Project
LiYb8Ge13 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to three Yb and five Ge atoms. There are a spread of Li–Yb bond distances ranging from 3.03–3.14 Å. There are a spread of Li–Ge bond distances ranging from 2.51–3.02 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to one Li and nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.47 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.50 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.83–3.27 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.86–3.20 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.46 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to one Li and six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.43 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.35 Å. In the eighth Yb site, Yb is bonded in a 5-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.98–3.69 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.81 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.60–2.66 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to one Li, five Yb, and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.69 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, two Yb, and two Ge atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.51 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and three Ge atoms.
36 MATERIALS SCIENCE↗
Materials Data on Yb5In4Cu20Rh by Materials Project
Yb5RhCu20In4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Rh, twelve Cu, and three equivalent In atoms. The Yb–Rh bond length is 2.93 Å. There are a spread of Yb–Cu bond distances ranging from 2.91–3.04 Å. All Yb–In bond lengths are 3.14 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.94–2.98 Å. There are one shorter (3.05 Å) and three longer (3.10 Å) Yb–In bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.93–2.97 Å. There are one shorter (3.07 Å) and three longer (3.10 Å) Yb–In bond lengths. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to three equivalent Rh, twelve Cu, and one In atom. All Yb–Rh bond lengths are 3.07 Å. There are a spread of Yb–Cu bond distances ranging from 2.83–3.00 Å. The Yb–In bond length is 3.15 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.96–2.98 Å. There are one shorter (3.06 Å) and three longer (3.11 Å) Yb–In bond lengths. Rh is bonded in a 1-coordinate geometry to four Yb and twelve Cu atoms. There are a spread of Rh–Cu bond distances ranging from 2.90–2.97 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3In3Cu6 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the third Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fourth Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fifth Cu site, Cu is bonded to three equivalent Yb, three equivalent Rh, and six Cu atoms to form CuYb3Cu6Rh3 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3Cu6Rh3 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three Yb, one Rh, six Cu, and two equivalent In atoms to form CuYb3In2Cu6Rh cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Cu–Cu bond lengths. Both Cu–In bond lengths are 2.97 Å. In the seventh Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.97 Å) Cu–In bond lengths. In the eighth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are one shorter (2.93 Å) and two longer (2.96 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.96 Å) Cu–In bond lengths. In the tenth Cu site, Cu is bonded to three Yb, two equivalent Rh, six Cu, and one In atom to form CuYb3InCu6Rh2 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. The Cu–In bond length is 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the third In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms.
36 MATERIALS SCIENCE↗
Materials Data on Yb4Y by Materials Project
Yb4Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Yb sites. In the first Yb site, Yb is bonded to nine Yb and three equivalent Y atoms to form YbYb9Y3 cuboctahedra that share corners with twelve YbYb9Y3 cuboctahedra, edges with six equivalent YYb6Y6 cuboctahedra, edges with eighteen YbYb9Y3 cuboctahedra, faces with six equivalent YYb6Y6 cuboctahedra, and faces with twelve YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. All Yb–Y bond lengths are 3.70 Å. In the second Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.84 Å) Yb–Yb bond lengths. In the third Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.75–3.88 Å. In the fifth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. In the sixth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.75–3.88 Å. In the seventh Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. Y is bonded to six equivalent Yb and six equivalent Y atoms to form YYb6Y6 cuboctahedra that share corners with six YbYb12 cuboctahedra, corners with six equivalent YYb6Y6 cuboctahedra, edges with six equivalent YYb6Y6 cuboctahedra, edges with eighteen YbYb9Y3 cuboctahedra, faces with six equivalent YYb6Y6 cuboctahedra, and faces with twelve equivalent YbYb9Y3 cuboctahedra. All Y–Y bond lengths are 3.75 Å.
36 MATERIALS SCIENCE↗
Materials Data on Yb2FeS4 by Materials Project
FeYb2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are four shorter (2.79 Å) and two longer (2.81 Å) Yb–S bond lengths. In the second Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.81 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with four FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Yb–S bond distances ranging from 2.65–2.93 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are three shorter (2.79 Å) and three longer (2.81 Å) Yb–S bond lengths. In the fifth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra and edges with seven YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.95 Å. In the sixth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–35°. There are a spread of Yb–S bond distances ranging from 2.62–2.89 Å. In the seventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six equivalent YbS6 octahedra, corners with four equivalent FeS4 tetrahedra, edges with two equivalent YbS6 octahedra, and edges with four equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 10–35°. There are two shorter (2.70 Å) and four longer (2.83 Å) Yb–S bond lengths. In the eighth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.70–2.84 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.20 Å) and three longer (2.24 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–S bond distances ranging from 2.21–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS6 octahedra, corners with eight YbS6 octahedra, and a faceface with one YbS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.39 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.64 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded to four Yb+2.50+ and one Fe3+ atom to form distorted SYb4Fe square pyramids that share a cornercorner with one SYb2Fe2 tetrahedra and edges with two equivalent SYb3Fe2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the eighth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share corners with three equivalent SYb3Fe2 square pyramids, a cornercorner with one SYb2Fe2 tetrahedra, edges with three SYb4Fe square pyramids, and edges with two equivalent SYb2Fe2 tetrahedra. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the tenth S2- site, S2- is bonded to two Yb+2.50+ and two equivalent Fe3+ atoms to form distorted SYb2Fe2 tetrahedra that share corners with three SYb4Fe square pyramids, corners with three equivalent SYb2Fe2 tetrahedra, and edges with four equivalent SYb3Fe2 square pyramids. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Yb+2.50+ and three Fe3+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Yb4ZrCo33 by Materials Project
Yb4ZrCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Yb–Zr bond length is 3.04 Å. There are a spread of Yb–Co bond distances ranging from 2.66–3.29 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to twenty Co atoms. There are a spread of Yb–Co bond distances ranging from 2.88–3.15 Å. In the third Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.90–3.26 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.96–3.27 Å. Zr is bonded in a 1-coordinate geometry to one Yb and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.76 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to three Yb, one Zr, and eight Co atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with fifteen CoYb3Co9 cuboctahedra, edges with eight CoYb3Co9 cuboctahedra, and faces with nine CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the second Co site, Co is bonded to three Yb, one Zr, and eight Co atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with thirteen CoYb3Co9 cuboctahedra, edges with seven CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.64 Å. In the fourth Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.64 Å. In the fifth Co site, Co is bonded to three Yb and nine Co atoms to form CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with seven CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the sixth Co site, Co is bonded to three Yb and nine Co atoms to form CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with eight CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the seventh Co site, Co is bonded to three Yb and nine Co atoms to form distorted CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with seven CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the eighth Co site, Co is bonded to three Yb and nine Co atoms to form distorted CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with eight CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the ninth Co site, Co is bonded to two Yb, one Zr, and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb2ZrCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.50 Å. In the eleventh Co site, Co is bonded to two Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with twelve CoYb3ZrCo8 cuboctahedra, edges with six CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.56 Å. In the twelfth Co site, Co is bonded to two Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with six CoYb3ZrCo8 cuboctahedra, and faces with eight CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.55 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.83 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.83 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. The Co–Co bond length is 2.83 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.70 Å. In the seventeenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.70 Å. In the eighteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Co–Co bond lengths. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. The Co–Co bond length is 2.32 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a distorted linear geometry to one Yb, one Zr, and twelve Co atoms.
36 MATERIALS SCIENCE↗
Materials Data on Yb7Mg3Ge8 by Materials Project
Mg3Yb7Ge8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.40 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Yb and five Ge atoms. The Mg–Yb bond length is 3.26 Å. There are a spread of Mg–Ge bond distances ranging from 2.71–3.20 Å. In the third Mg site, Mg is bonded in a distorted tetrahedral geometry to one Yb and five Ge atoms. The Mg–Yb bond length is 3.35 Å. There are a spread of Mg–Ge bond distances ranging from 2.68–3.31 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.65 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two Mg and six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.03–3.47 Å. In the third Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.49 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.21 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.90–3.29 Å. In the sixth Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.50 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to two Mg and five Yb atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Mg and five Yb atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two Mg, four Yb, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.86 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, five Yb, and two Ge atoms. There are one shorter (2.63 Å) and one longer (3.03 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to two Mg, five Yb, and one Ge atom. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Mg, five Yb, and two Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Mg, five Yb, and one Ge atom.
36 MATERIALS SCIENCE↗
Materials Data on Yb36Sn23 by Materials Project
Yb36Sn23 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are a spread of Yb–Sn bond distances ranging from 3.35–3.47 Å. In the second Yb site, Yb is bonded to four Sn atoms to form YbSn4 tetrahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are two shorter (3.21 Å) and two longer (3.23 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded to four Sn atoms to form distorted edge-sharing YbSn4 tetrahedra. There are two shorter (3.12 Å) and two longer (3.19 Å) Yb–Sn bond lengths. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.14–3.38 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.15 Å) and two longer (3.31 Å) Yb–Sn bond lengths. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.22–3.83 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.58 Å. In the eighth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.57 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.12 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.
36 MATERIALS SCIENCE↗