Title: Materials Data on Rb2GdGa(SiO3)4 by Materials Project

Abstract

Rb2GdGa(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.61 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.74 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 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, a cornercorner with one GaO4more » tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourth 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 GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Gd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Gd3+, one Ga3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Mon Aug 03 00:00:00 EDT 2020

Other Number(s):

mp-555485

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Rb2GdGa(SiO3)4; Ga-Gd-O-Rb-Si

OSTI Identifier:

1268830

DOI:

https://doi.org/10.17188/1268830