Materials Data on Ca3TiBe2Si2(As3O10)2 by Materials Project

Abstract

Ca3Be2TiSi2(As3O10)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.67 Å) Be–O bond length. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one As3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Si4+, and one As3+ atom.