Materials Data on Ge2As2O7 by Materials Project

Abstract

Ge2As2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.83–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.87 Å) As–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one As3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.