Title: Materials Data on RbNa2Al3Si3O13 by Materials Project

Abstract

Rb2O2(Na2Al3(SiO4)3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two Rb2O2 ribbons oriented in the (1, 0, 0) direction and one Na2Al3(SiO4)3 framework. In each Rb2O2 ribbon, Rb is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.85 Å. O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms. In the Na2Al3(SiO4)3 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There aremore » a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.« less

Authors:

The Materials Project

Publication Date:

2020-05-01

Other Number(s):

mp-1219624

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; RbNa2Al3Si3O13; Al-Na-O-Rb-Si

OSTI Identifier:

1681420

DOI:

https://doi.org/10.17188/1681420