Materials Data on Na2GdMnAs2O9 by Materials Project

Abstract

Na2GdMnAs2O9 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.66 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.85 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.85 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.57 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.58 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Gd3+, and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONaGdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Na1+, one Gd3+, and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONaGdMn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs tetrahedra that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, an edgeedge with one ONaGdMn2 tetrahedra, and an edgeedge with one ONaGdMnAs trigonal pyramid. In the sixth O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs tetrahedra that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, an edgeedge with one ONaGdMn2 tetrahedra, and an edgeedge with one ONaGdMnAs trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs trigonal pyramids that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, and edges with two ONaGdMn2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs trigonal pyramids that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, and edges with two ONaGdMn2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom.