DOI: 10.17188/1653015
title: Materials Data on Ca4Al3CrSiBO14 by Materials Project

description: Ca4CrAl3BSiO14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.39–2.91 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 2.36–2.97 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 2.36–2.98 Å. In the fourth 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 2.38–2.93 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.73–1.84 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr4+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Cr4+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Cr4+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Cr4+ atom.