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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↗
DOE OSTI2022

Reduced Temperature Cesium Removal from AP-101 Using Crystalline Silicotitanate

The Tank Side Cesium Removal (TSCR) system, currently operational under Washington River Protection Solutions LLC (WRPS), sends initial low-activity Hanford waste tank supernate feed to the Hanford Waste Treatment and Immobilization Plant (WTP) Low-Activity Waste (LAW) Facility. In addition to entrained solids removal from the supernate, the primary goal of TSCR is to remove cesium-137 ( 137 Cs) by ion exchange, allowing contact handling of the liquid effluent product at the WTP. Crystalline silicotitanate (CST) ion exchange media, manufactured by Honeywell UOP, LLC (product IONSIV™ R9140-B), was selected as the ion exchange media at TSCR. Laboratory-scale ion exchange processing using TSCR prototypic unit operations continues to contribute toward WRPS establishing accurate process flowsheets for the individual feed campaigns planned for TSCR. This report describes the small-scale ion exchange testing with 14.0 L of diluted and filtered supernate from tank 241-AP-101 (AP-101DF) at 16 °C (62 °F) to demonstrate processing at temperature conditions that are more prototypic of what the TSCR system could experience during colder seasons of the year. Since CST Cs capacity increases with decreasing contact temperature, testing at the lower operating temperature will help to predict the maximum 137 Cs loading onto the CST in the TSCR system. One of the waste acceptance criteria (WAC) for the WTP Low-Activity Waste Facility is that the waste must contain less than 3.18×10 -5 Ci 137 Cs per mole of Na. For the AP-101DF tank waste to meet this criterion, only 0.144% of the influent 137 Cs concentration may be delivered to the WTP; this requires a Cs decontamination factor of 694. Testing with AP-101DF matched TSCR prototypic operations where a lead-lag configuration was used until the lag column reached the WAC limit, then a polish column was brought online for continued processing in a lead-lag-polish column configuration. Feed was processed at 1.9 bed volumes (BVs) per hour; the flowrate, in terms of contact time with the CST bed, matched the expected flowrate at TSCR. The Cs-decontaminated product was retained for vitrification testing (to be reported separately). The lead column reached 62% Cs breakthrough after processing ~1400 BVs of feed; the 50% Cs breakthrough occurred at 1250 BVs. Testing compared to previous AP-107 testing at 16 °C showed ~80 BV increases in volume processed to reach the WAC limit for both lead and lag columns. A similar slope in breakthrough curves for both tests indicates similar kinetic behavior, with variations in feed matrices (Na and Cs concentrations) likely responsible for the deviations in reaching the WAC limit. The Cs effluent from the lag column reached the WAC limit after processing 875 BVs. Anticipating this breakthrough point, the polish column was preemptively installed at 770 BVs. Cs breakthrough from the lag column began at 300 BVs, reaching 5.32×10 0 µCi/mL, or 5.6 % Cs breakthrough, after processing all 1400 BVs of feed. Table S.1 and Figure S.1 summarize the observed column performance and relevant Cs loading characteristics.

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

Materials Data on Cs6Na2Nb6H36O37 by Materials Project

Cs6Na2Nb6H36O37 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to five H and nine O atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.39 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.60 Å. Na is bonded in a distorted octahedral geometry to six O atoms. There are three shorter (2.42 Å) and three longer (2.45 Å) Na–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two equivalent Cs and two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one Cs and one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to one Cs and two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one Cs and one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Nb atoms. In the second O site, O is bonded in an octahedral geometry to six equivalent Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Cs, two equivalent Nb, and one H atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nb, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Cs and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Cs, one Na, and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent Cs, one Na, and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs12Nb(In2As3)3 by Materials Project

Cs12Nb(In2As3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.02 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two As3- atoms. There are one shorter (3.54 Å) and one longer (3.90 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.53–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–3.89 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.62 Å) and one longer (3.64 Å) Cs–As bond lengths. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–4.09 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–3.88 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–4.21 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.03 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.62–4.03 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.64–3.93 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.41–2.56 Å. There are six inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.85–2.95 Å. In the second In+1.67+ site, In+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.82–2.86 Å. In the third In+1.67+ site, In+1.67+ is bonded to four As3- atoms to form edge-sharing InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.76–2.80 Å. In the fourth In+1.67+ site, In+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.89–3.01 Å. In the fifth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.89 Å) and one longer (2.92 Å) In–As bond lengths. In the sixth In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.71–2.81 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In+1.67+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and two In+1.67+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In+1.67+ atoms. In the seventh As3- site, As3- is bonded in a 10-coordinate geometry to eight Cs1+ and two In+1.67+ atoms. In the eighth As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+1.67+ atoms. In the ninth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3IO5 by Materials Project

Cs3O5I crystallizes in the orthorhombic Pnna 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 O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.54 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 3.16–3.60 Å. In the third Cs site, Cs is bonded to five O atoms to form CsO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCdI3O by Materials Project

CsCdOI3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted bent 120 degrees geometry to two O and one I atom. There are one shorter (2.93 Å) and one longer (3.15 Å) Cs–O bond lengths. The Cs–I bond length is 4.25 Å. In the second Cs site, Cs is bonded in a 2-coordinate geometry to two O and two equivalent I atoms. There are one shorter (3.08 Å) and one longer (3.22 Å) Cs–O bond lengths. There are one shorter (3.84 Å) and one longer (4.04 Å) Cs–I bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.80–2.90 Å. In the second Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.77–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cs and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cs and two I atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cd and one O atom. In the second I site, I is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. In the third I site, I is bonded in a water-like geometry to two Cd atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Cs and two Cd atoms. In the fifth I site, I is bonded in a distorted water-like geometry to one Cd and one O atom. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Ga11Cl by Materials Project

Cs8Ga11Cl 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 1-coordinate geometry to seven Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.77–4.28 Å. The Cs–Cl bond length is 3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to nine Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.98–4.35 Å. The Cs–Cl bond length is 3.82 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 2.69–2.97 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 2.71 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 2.78 Å. Cl is bonded in a body-centered cubic geometry to eight Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge4Au by Materials Project

Cs3AuGe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to one Au and four Ge atoms. The Cs–Au bond length is 3.65 Å. There are a spread of Cs–Ge bond distances ranging from 3.76–3.90 Å. In the second Cs site, Cs is bonded to two equivalent Au and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing CsGe4Au2 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Cs–Au bond lengths are 3.76 Å. There are two shorter (3.84 Å) and two longer (3.91 Å) Cs–Ge bond lengths. Au is bonded in a 8-coordinate geometry to four Cs and four Ge atoms. There are two shorter (2.66 Å) and two longer (2.67 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four Cs and one Au atom. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Cs and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Tl2O by Materials Project

Cs4Tl2O crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in an L-shaped geometry to two equivalent Tl and two O atoms. Both Cs–Tl bond lengths are 4.61 Å. There are one shorter (2.81 Å) and one longer (2.93 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five equivalent Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.24–4.35 Å. The Cs–O bond length is 2.86 Å. Tl is bonded in a 11-coordinate geometry to seven Cs and four equivalent Tl atoms. There are two shorter (3.27 Å) and two longer (3.29 Å) Tl–Tl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six equivalent Cs atoms to form face-sharing OCs6 octahedra.

36 MATERIALS SCIENCE↗