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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb4Nb2S10O by Materials Project

Rb4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.48–3.97 Å. The Rb–O bond length is 2.83 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.43–3.82 Å. The Rb–O bond length is 3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.42–3.72 Å. The Rb–O bond length is 3.37 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to five S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.89 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the second S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two Rb1+, two Nb5+, and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four Rb1+ and two Nb5+ atoms. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbS2O9 by Materials Project

RbNbS2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.43 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗