DOI: 10.17188/1284315
title: Materials Data on CaGd2Zr(GaO3)4 by Materials Project

description: CaGd2Zr(GaO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.59 Å. There are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.58 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.53 Å. In the fourth Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.55 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GaO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GaO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.12 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GaO4 tetrahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GaO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. There are ten inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.06 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom to form distorted OCaGdZrGa trigonal pyramids that share a cornercorner with one OCaGdGa2 tetrahedra and a cornercorner with one OCaGdZrGa trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+, one Gd3+, and two Ga3+ atoms to form distorted OCaGdGa2 tetrahedra that share corners with three OCaGdGa2 tetrahedra and a cornercorner with one OCaGdZrGa trigonal pyramid. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Zr4+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded to two Gd3+ and two Ga3+ atoms to form distorted OGd2Ga2 tetrahedra that share corners with three OCaGdGa2 tetrahedra and an edgeedge with one OGd2Ga2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Zr4+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Ga3+ atoms to form distorted OGd2Ga2 tetrahedra that share corners with three OCaGdGa2 tetrahedra and an edgeedge with one OGd2Ga2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Gd3+, one Zr4+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms.