Title: Materials Data on Rb4LiH3(SeO4)4 by Materials Project

Abstract

Rb4LiH3(SeO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four 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 2.92–3.36 Å. In the second 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 2.90–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.28 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 2.88–3.45 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the secondmore » H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.32 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Li1+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom.« less

Publication Date:

Fri Jan 11 23:00:00 EST 2019

Other Number(s):

mp-1202571

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; H-Li-O-Rb-Se; Rb4LiH3(SeO4)4; crystal structure

OSTI Identifier:

1714665

DOI:

https://doi.org/10.17188/1714665