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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2TeH6SO10 by Materials Project

Rb2H6TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.33 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeH6SO10 by Materials Project

Rb2H6TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.78–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.21 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.50 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Te–O bond lengths. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.23 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, one Te6+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗