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DOE OSTI2020

Materials Data on Cs2TePO10 by Materials Project

Cs2PTeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.68 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.44 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi by Materials Project

CsBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.90–4.32 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.59 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.41 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.88–4.33 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn3 by Materials Project

CsIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve In atoms. All Cs–Cs bond lengths are 4.24 Å. There are four shorter (4.08 Å) and eight longer (4.32 Å) Cs–In bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to three Cs and twelve In atoms. The Cs–Cs bond length is 4.20 Å. There are a spread of Cs–In bond distances ranging from 4.24–4.30 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent In atoms. All In–In bond lengths are 2.88 Å. In the second In site, In is bonded in a 10-coordinate geometry to five Cs and five In atoms. There are a spread of In–In bond distances ranging from 2.86–3.20 Å. In the third In site, In is bonded in a 9-coordinate geometry to three Cs and six In atoms. There are one shorter (3.00 Å) and two longer (3.17 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa3 by Materials Project

CsGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve Ga atoms. All Cs–Cs bond lengths are 3.81 Å. There are four shorter (3.75 Å) and eight longer (3.83 Å) Cs–Ga bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to three Cs and sixteen Ga atoms. The Cs–Cs bond length is 3.74 Å. There are a spread of Cs–Ga bond distances ranging from 3.81–4.19 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.89 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cs and five Ga atoms. There are one shorter (2.47 Å) and one longer (2.59 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4PbO3 by Materials Project

Cs4PbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cs1+ sites. In the first 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 2.81–3.31 Å. In the second 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 2.80–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.61 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 3.07–3.64 Å. In the sixth 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 3.07–3.64 Å. In the seventh 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 3.03–3.42 Å. In the eighth 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 3.02–3.41 Å. In the ninth 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 3.13–3.36 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.12 Å) and two longer (3.35 Å) Cs–O bond lengths. In the eleventh 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 2.92–3.53 Å. In the twelfth 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 2.91–3.54 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.12 Å. In the fourteenth Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.13 Å. In the fifteenth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–2.96 Å. In the sixteenth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–2.96 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.25 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the third Pb2+ site, Pb2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Pb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the third O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs15W7N19 by Materials Project

Cs15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.92–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.95–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.94–3.47 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.93–3.53 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 3.04–3.35 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.05–3.50 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 2.87–3.33 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.02–3.71 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.08–3.60 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 2.86–3.73 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.09–3.68 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 2.99–3.30 Å. In the fourteenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.85–3.61 Å. In the fifteenth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.18–3.26 Å. In the sixteenth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.15–3.29 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.97 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.97 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.99 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.96 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–2.00 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.99 Å) W–N bond length. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Cs1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Cs1+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Cs1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the fourteenth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two W6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two Cs1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te(H3O5)2 by Materials Project

(Cs2Te(H2O3)3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Cs2Te(H2O3)3 framework. In the Cs2Te(H2O3)3 framework, there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.52 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs, one H, and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one H, and one Te atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one H, and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one H atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one H, and one Te atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Cs, one H, and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs, one H, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaGe2 by Materials Project

CsNaGe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to two Na and six Ge atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.78–4.06 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two Na and seven Ge atoms. There are one shorter (3.67 Å) and one longer (3.76 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.77–4.14 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to two Cs and six Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.98–3.37 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two Cs and seven Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.13–3.35 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Cs, three Na, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Cs, three Na, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Cs, three Na, and three Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to three Cs, four Na, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Mo21Se23 by Materials Project

Cs5Mo21Se23 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.01 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are three shorter (3.75 Å) and six longer (3.87 Å) Cs–Se bond lengths. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.00 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.73 Å. In the third Mo site, Mo is bonded to five Se atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. There are five inequivalent Se sites. In the first Se site, Se is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fourth Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsClO4 by Materials Project

CsClO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.12 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2B6NO2 by Materials Project

Cs2B6NO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to five B and two equivalent O atoms. There are a spread of Cs–B bond distances ranging from 3.48–3.74 Å. There are one shorter (3.15 Å) and one longer (3.27 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 2-coordinate geometry to seven B and two equivalent O atoms. There are a spread of Cs–B bond distances ranging from 3.51–3.66 Å. There are one shorter (3.24 Å) and one longer (3.32 Å) Cs–O bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to four B and one N atom. There are a spread of B–B bond distances ranging from 1.71–1.74 Å. The B–N bond length is 1.52 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Cs and four B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the third B site, B is bonded in a 7-coordinate geometry to three equivalent Cs and four B atoms. There is one shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. In the fourth B site, B is bonded in a 4-coordinate geometry to four B atoms. Both B–B bond lengths are 1.73 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to three equivalent Cs and four B atoms. The B–B bond length is 1.70 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to three Cs and four B atoms. N is bonded in a trigonal planar geometry to one B and two O atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2WO8 by Materials Project

Cs2WO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.52 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.66 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. In the third O site, O is bonded in a 5-coordinate geometry to three Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Cs, one W, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs12Sn2Bi6O by Materials Project

Cs12Sn2Bi6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Sn, and six equivalent Bi atoms. There are one shorter (4.02 Å) and one longer (4.03 Å) Cs–Cs bond lengths. There are one shorter (4.31 Å) and one longer (4.32 Å) Cs–Sn bond lengths. There are a spread of Cs–Bi bond distances ranging from 4.34–4.42 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to four equivalent Bi and one O atom. There are a spread of Cs–Bi bond distances ranging from 3.92–4.33 Å. The Cs–O bond length is 3.01 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Cs and three equivalent Bi atoms. All Sn–Bi bond lengths are 2.88 Å. Bi is bonded in a 11-coordinate geometry to ten Cs and one Sn atom. O is bonded in an octahedral geometry to six equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MoO8 by Materials Project

Cs2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.58 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.39 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are four shorter (2.00 Å) and four longer (2.01 Å) Mo–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO4 by Materials Project

CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the sixth O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Te13Mo12 by Materials Project

Cs3Mo12Te13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.07 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.14 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to four Mo and five Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.74–2.96 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.70–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.82 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms. In the third Te site, Te is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cesium Ion Exchange Testing Using Crystalline Silicotitanate with Hanford Tank Waste 241-AP-107

At the time of this testing, the Low-Activity Waste Pretreatment System (LAWPS) was to provide for the initial production of immobilized low-activity waste by feeding Hanford tank supernate from tank farms to the Hanford Tank Waste Treatment and Immobilization Plant (WTP) Low-Activity Waste (LAW) Facility for immobilization. Washington River Protection Solutions requested that Hanford tank waste collected from tank 241-AP-107 (hereafter called AP-107) be processed using conceived pretreatment steps (suspended solids removal by filtration, Cs removal by ion exchange) then vitrified. A small-scale test platform to demonstrate the solids filtration, Cs removal, and LAW vitrification was constructed and installed at Pacific Northwest National Laboratory. Bench-scale ion exchange testing with approximately 9 L of AP-107 supernate was conducted using crystalline silicotitanate (CST) ion exchange media. The IONSIV R9140-B CST was provided by Honeywell UOP, LLC in 2018 (Batch 2081000057). The ion exchange media was first tested with simulant and was previously described. This report describes the Cs ion exchange batch contact and column test results with the AP-107 tank waste. Batch contact testing helps to evaluate CST performance on tank waste supernate prior to processing it in the ion exchange columns. Batch contacts were performed with the waste at four Cs concentrations at a phase ratio of 200 (liquid volume to exchanger mass) with AP-107. The distribution coefficient (K d ) at the equilibrium condition of 8.57 µg Cs/mL (AP-107 feed condition) was determined to be 669 mL AP-107/g CST. With a CST bed density of 1.00 g/mL, this K d corresponded to a predicted 50% Cs breakthrough of 669 bed volumes (BVs). The Cs load capacity at the equilibrium feed condition was determined to be 7.5 mg Cs/g dry CST. The column testing was prototypic to the intended LAWPS operations in a lead-lag column format, although on a small-scale basis with 10-mL CST beds. The feed was processed downflow through the lead column and then through the lag column at ~2.2 BV/h. Loading continued until the lag column reached the WTP waste acceptance criteria (WAC) for receiving supernatant waste for vitrification (a function of the Na and 137 Cs concentrations). For AP-107, the WAC is 0.114% of the influent 137 Cs concentration; this required a Cs decontamination factor of 876. The Cs effluent from the lag column reached the WAC after processing ~410 BVs. To keep the subsequent product effluent below the WAC, a replacement lag column was prepared, the lead column was removed from service (after processing a total of 471 BVs), the lag column was put into the lead column position, and the replacement lag column was installed. Feed processing continued and after another ~290 BVs the Cs effluent from the lag column again exceeded the WAC. In both cases, the lead columns only reached 25% Cs breakthrough before removal. Although 50% Cs breakthrough was not reached, this value was estimated and averaged based on extrapolation of the loading curves (640 BVs) and agreed within 4% of the predicted 50% Cs breakthrough from batch contact test results (669 BVs). Table ES.1 summarizes the observed column performance and relevant Cs loading characteristics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on Cs8Ga11 by Materials Project

Cs8Ga11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Cs and seven Ga atoms. There are one shorter (4.41 Å) and one longer (4.45 Å) Cs–Cs bond lengths. There are a spread of Cs–Ga bond distances ranging from 3.75–4.29 Å. In the second Cs site, Cs is bonded in a 3-coordinate geometry to six equivalent Cs and nine Ga atoms. There are a spread of Cs–Ga bond distances ranging from 3.98–4.32 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.79 Å.

36 MATERIALS SCIENCE↗