Materials Data on Sr2TaCu2O7 by Materials Project

Abstract

Sr2TaCu2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2TaCu2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.23 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.23 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the third Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom.