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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs6Si2O7 by Materials Project

Cs6Si2O7 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 2-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.53 Å. In the second 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 3.01–3.17 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.22 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent 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 single-bond geometry to five Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiO3 by Materials Project

Cs2SiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.00–3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.49 Å. In the third 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 2.97–3.27 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.42 Å. In the fifth 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 2.95–3.31 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.52 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one CsO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one CsO4 trigonal pyramid. There is two shorter (1.63 Å) and two longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two equivalent CsO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. 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 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Si2O5 by Materials Project

Cs2Si2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.51 Å. In the second 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 2.99–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.56 Å. There are four 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 1.59–1.67 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 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to three Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. 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 single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs10Si7O9 by Materials Project

Cs10Si7O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to one Si and one O atom. The Cs–Si bond length is 4.04 Å. The Cs–O bond length is 2.87 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to two Si and one O atom. There are one shorter (3.61 Å) and one longer (3.72 Å) Cs–Si bond lengths. The Cs–O bond length is 2.92 Å. In the third Cs site, Cs is bonded in a distorted single-bond geometry to three Si and one O atom. There are a spread of Cs–Si bond distances ranging from 3.71–3.86 Å. The Cs–O bond length is 2.91 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.64 Å. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the fifth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.67 Å. There are a spread of Cs–O bond distances ranging from 2.98–3.13 Å. In the sixth Cs site, Cs is bonded in a 1-coordinate geometry to one Si and six O atoms. The Cs–Si bond length is 4.04 Å. There are a spread of Cs–O bond distances ranging from 2.94–3.55 Å. In the seventh Cs site, Cs is bonded in a 2-coordinate geometry to four Si and two O atoms. There are a spread of Cs–Si bond distances ranging from 3.82–4.14 Å. There are one shorter (3.03 Å) and one longer (3.11 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 1-coordinate geometry to two Si and six O atoms. There are one shorter (3.74 Å) and one longer (4.12 Å) Cs–Si bond lengths. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to four Si and three O atoms. There are a spread of Cs–Si bond distances ranging from 3.89–4.02 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the tenth Cs site, Cs is bonded in a 2-coordinate geometry to three Si and six O atoms. There are a spread of Cs–Si bond distances ranging from 3.91–3.98 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Cs and three Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Cs and three Si atoms. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cs and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4SiO4 by Materials Project

Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.50 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.89–3.10 Å. In the fourth 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 2.95–3.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. 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 single-bond geometry to five Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Si3O8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4SiO4 by Materials Project

Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.56 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–3.30 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four CsO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.87–3.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CsO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. 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 single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗