Materials Data on SrPrGaCuO5 by Materials Project

Abstract

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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.23 Å. There are two inequivalent Pr3+ sites. In the first 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 2.42–2.54 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 2.43–2.55 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Ga–O bond distances ranging from 1.82–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded to one Sr2+, one Pr3+, and two Ga3+ atoms to form distorted OSrPrGa2 tetrahedra that share corners with four OSr2Pr2Cu2 octahedra and corners with two equivalent OSrPrGa2 tetrahedra. The corner-sharing octahedra tilt angles range from 24–68°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with four OSrPrGa2 tetrahedra and faces with two equivalent OSr2Pr2Cu2 octahedra. In the seventh O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with four OSrPrGa2 tetrahedra and faces with two equivalent OSr2Pr2Cu2 octahedra. In the eighth O2- site, O2- is bonded to one Sr2+, one Pr3+, and two Ga3+ atoms to form distorted OSrPrGa2 tetrahedra that share corners with four OSr2Pr2Cu2 octahedra and corners with two equivalent OSrPrGa2 tetrahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.