Materials Data on Ca2BClO3 by Materials Project
Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.