DOI: 10.17188/1705050
title: Materials Data on Sr2NdGaCu2O7 by Materials Project

description: GaSr2NdCu2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 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 2.49–3.24 Å. In the third 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 2.49–3.22 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.02 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.55 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.25 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.32 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 CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one Ga3+ atom. 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 to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra.