Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project

Abstract

Sr6CaY2Ga3(Cu2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 2.47–3.14 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 2.47–3.14 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 2.48–3.15 Å. In the fourth 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 2.48–3.14 Å. In the fifth 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 2.47–3.14 Å. In the sixth 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 2.48–3.15 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.52 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.41 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. There are three 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 GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. 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 GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the third 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 GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fifteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the seventeenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the nineteenth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. In the twentieth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. In the twenty-first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°.