DOE OSTI2020
Cs4Si3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.60 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.61 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.52 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.66 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.66 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.34 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.71 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.71 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one Si4+ atom.