Materials Data on SrPrGaCuO5 by Materials Project
SrPrCuGaO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.30–2.52 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.67 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.81–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Ga–O bond distances ranging from 1.79–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Pr3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one Pr3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Pr3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.