DOE OSTI2020
Cs4Li2(Si2O5)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.61 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 3.12–3.67 Å. In the third 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 3.19–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are two shorter (3.12 Å) and two longer (3.20 Å) Cs–O bond lengths. In the fifth 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 3.20–3.42 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.66 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.23 Å) Cs–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–O bond length. 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 1.59–1.66 Å. In the second 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 1.59–1.67 Å. 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 1.59–1.67 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 1.58–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 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 1.59–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Li1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Li1+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Li1+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Li1+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two equivalent Si4+ atoms.