Materials Data on NaCa4(BO3)3 by Materials Project
NaCa4(BO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.02 Å. There are three inequivalent Ca2+ sites. In the first 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 2.39–2.53 Å. In the second 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 2.38–2.90 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 2.36–2.58 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 (1.37 Å) and two longer (1.41 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 (1.38 Å) and two longer (1.40 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 Na1+, three Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, 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 one Na1+, four Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one B3+ atom.