Materials Data on Ba3NaGd3(Si3O10)2 by Materials Project

Abstract

NaBa3Gd3Si6O20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra and edges with two SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.29–2.56 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 2.30–2.74 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Gd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Gd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Gd3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Gd3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Si4+ atom.