Materials Data on KCa4(BO3)3 by Materials Project
KCa4(BO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, three Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Ca2+, and one B3+ atom.