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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Materials Data on CsPSO2 by Materials Project

CsPSO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.91 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–3.85 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPSO2 by Materials Project

CsPSO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Cs–S bond distances ranging from 3.69–3.74 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.80–4.16 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There is one shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗