Title: Materials Data on Rb14Si6Ge4O17 by Materials Project

Abstract

Rb14Si6O17(Ge)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen germanium molecules and two Rb14Si6O17 sheets oriented in the (0, 0, 1) direction. In each Rb14Si6O17 sheet, there are fourteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.06 Å. In the fourth 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 2.94–3.55 Å. In the fifth Rb1+ site, Rb1+ is bonded in a single-bond geometry to one O2- atom. The Rb–O bond length is 2.75 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging frommore » 2.96–3.56 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.51 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.33 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.09 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.15 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.19 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.70 Å) and one longer (2.91 Å) Rb–O bond lengths. In the thirteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.43 Å. In the fourteenth Rb1+ site, Rb1+ is bonded in a single-bond geometry to one O2- atom. The Rb–O bond length is 2.74 Å. There are six inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the fifth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two Si+1.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+ and two Si+1.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Si+1.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si+1.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si+1.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Si+1.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si+1.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two Si+1.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si+1.33+ atoms.« less

Authors:

The Materials Project

Publication Date:

2019-10-23

Other Number(s):

mp-680314

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; Rb14Si6Ge4O17; Ge-O-Rb-Si

OSTI Identifier:

1283592

DOI:

https://doi.org/10.17188/1283592