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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Cs3InP2 by Materials Project

Cs3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.99 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.48–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.06 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.49–4.23 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.47–3.78 Å. In the seventh Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted CsP4 tetrahedra that share corners with four InP4 tetrahedra and an edgeedge with one InP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.41–3.79 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.55–3.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.62–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.97 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.16 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–4.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one CsP4 tetrahedra, an edgeedge with one CsP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.65–2.71 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CsP4 tetrahedra and edges with two InP4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) In–P bond lengths. In the third In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.61 Å. In the fourth In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.48–2.64 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Cs1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 2-coordinate geometry to seven Cs1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to six Cs1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the seventh P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Pb4Au by Materials Project

Cs3AuPb4 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 12-coordinate geometry to one Au and eight Pb atoms. The Cs–Au bond length is 3.70 Å. There are a spread of Cs–Pb bond distances ranging from 3.97–4.38 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and eight Pb atoms. Both Cs–Au bond lengths are 3.89 Å. There are a spread of Cs–Pb bond distances ranging from 4.05–4.39 Å. Au is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. All Au–Pb bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. The Pb–Pb bond length is 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Hg19 by Materials Project

Cs5Hg19 crystallizes in the tetragonal I4/m 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 seventeen Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.88–4.39 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.98 Å) and eight longer (4.27 Å) Cs–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to five Cs and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.16–3.29 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Cs and six Hg atoms. There are two shorter (3.36 Å) and one longer (3.42 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Cs and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Tl8O by Materials Project

Cs8Tl8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Tl atoms. There are three shorter (3.94 Å) and three longer (4.02 Å) Cs–Tl bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.00–4.42 Å. The Cs–O bond length is 2.95 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Cs and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.24 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to five Cs and five Tl atoms. There are two shorter (3.23 Å) and two longer (3.34 Å) Tl–Tl bond lengths. O is bonded in an octahedral geometry to six equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi by Materials Project

BiCs3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing CsCs4Bi4 tetrahedra. All Cs–Cs bond lengths are 4.13 Å. All Cs–Bi bond lengths are 4.13 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Cd3Br13 by Materials Project

Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eleven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the tenth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the third Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.85 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to five Cs1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Cd2+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Cd2+ atoms to form BrCs4Cd2 octahedra that share corners with two equivalent BrCs4Cd2 octahedra and faces with eight equivalent BrCs5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsVGa(PO5)2 by Materials Project

CsVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.65 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ni by Materials Project

Cs3Ni is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 eight Cs and four equivalent Ni atoms. There are four shorter (4.42 Å) and four longer (4.55 Å) Cs–Cs bond lengths. All Cs–Ni bond lengths are 4.42 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight equivalent Cs atoms. Ni is bonded in a 8-coordinate geometry to eight equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sn4Au by Materials Project

Cs3AuSn4 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 6-coordinate geometry to three Sn atoms. There are one shorter (3.76 Å) and two longer (3.88 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both Cs–Au bond lengths are 4.01 Å. There are two shorter (3.77 Å) and two longer (4.34 Å) Cs–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Cs and four Sn atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Cs, one Au, and three Sn atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Cs, one Au, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ac by Materials Project

Cs3Ac is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Ac atoms. All Cs–Cs bond lengths are 4.75 Å. All Cs–Ac bond lengths are 4.75 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Ac is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.

36 MATERIALS SCIENCE↗