Materials Data on Ca11Sb10 by Materials Project

Abstract

Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted edge, corner, and face-sharing CaSb7 pentagonal bipyramids. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 2.98–3.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Sb+2.20- atoms. There are four shorter (3.52 Å) and five longer (3.59 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 3.20–3.49 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 11-coordinate geometry to seven Ca2+ and four Sb+2.20- atoms. There are two shorter (3.05 Å) and two longer (3.34 Å) Sb–Sb bond lengths. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 10-coordinate geometry to eight Ca2+ and two Sb+2.20- atoms. The Sb–Sb bond length is 2.99 Å.