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DOE OSTI2020

Materials Data on Cs2In3 by Materials Project

Cs2In3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to five Cs and nine In atoms. There are one shorter (3.79 Å) and four longer (4.25 Å) Cs–Cs bond lengths. There are a spread of Cs–In bond distances ranging from 4.20–4.33 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent Cs and eight In atoms. There are four shorter (4.01 Å) and four longer (4.39 Å) Cs–In bond lengths. In the third Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent Cs and eight In atoms. There are four shorter (4.01 Å) and four longer (4.57 Å) Cs–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Cs and five In atoms. There are a spread of In–In bond distances ranging from 2.92–3.24 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Cs and four equivalent In atoms. In the third In site, In is bonded in a 9-coordinate geometry to five Cs and four equivalent In atoms. The In–Cs bond length is 4.20 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Hf5(O2F13)2 by Materials Project

Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to one O and seven F atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.43 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.87–3.51 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to one O and seven F atoms. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one O and six F atoms. The Hf–O bond length is 2.25 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.12 Å. In the third Hf site, Hf is bonded in an octahedral geometry to six F atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Hf–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a single-bond geometry to three Cs and one Hf atom. In the third F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the sixth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the seventh F site, F is bonded in a distorted linear geometry to one Cs and one Hf atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to two Cs and two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs13Nb2(In3As5)2 by Materials Project

Cs13Nb2(In3As5)2 crystallizes in the triclinic P1 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 3.63–4.19 Å. In the second 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 3.63–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one Cs1+ and two As3- atoms. The Cs–Cs bond length is 4.00 Å. There are one shorter (3.52 Å) and one longer (3.88 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one Cs1+ and three As3- atoms. The Cs–Cs bond length is 4.00 Å. There are a spread of Cs–As bond distances ranging from 3.52–4.36 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 3.92–4.03 Å. In the sixth 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 3.92–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.09 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.09 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six As3- atoms. Both Cs–Cs bond lengths are 4.09 Å. There are a spread of Cs–As bond distances ranging from 3.60–4.07 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one Cs1+ and three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.14 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one Cs1+ and three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.15 Å. In the twelfth 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 3.69–4.16 Å. In the thirteenth 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 3.70–4.16 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.60 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.60 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 2.87–2.99 Å. In the second 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 2.87–2.99 Å. In the third 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 2.81–2.84 Å. In the fourth 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 2.81–2.84 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 a spread of In–As bond distances ranging from 2.90–2.92 Å. In the sixth 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 2.90–2.92 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the eighth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the ninth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+3.50+ atom. In the tenth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo2O11 by Materials Project

Cs2Mo2O11 crystallizes in the triclinic P-1 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 nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.58 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 3.13–3.53 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.47 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.63 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to three Cs and one Mo atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mo, and one O atom. The O–O bond length is 1.47 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 single-bond geometry to two Cs and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Mo atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cs, two equivalent Mo, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one Cs, two Mo, and one O atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs and one Mo atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2(WO4)3 by Materials Project

Cs2(WO4)3 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 7-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.79 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.45 Å. There are three inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of W–O bond distances ranging from 1.78–2.07 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of W–O bond distances ranging from 1.81–2.02 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of W–O bond distances ranging from 1.77–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one W atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Potential for Transport of Cesium as Bio-colloids in a High Ionic Strength System

The Waste Isolation Pilot Plant (WIPP) is a deep geologic repository for long-term disposal of transuranic, radioactive waste that is a byproduct from the nation's nuclear defense program. Most likely release scenario → human intrusion (potentially through drilling) (US DOE 1995; 1996). Brine may proceed through the Rustler formation (the most transmissive layer) (Perkins et al., 1999). There is a need to investigate halophilic microbes including their mobility in the Rustler formation and the potential for enhancing transport of cesium as a bio-colloid. Objectives: To quantify the change in mobility of Cs by interaction with microbes (Chromohalobacter) that may be present near Waste Isolation Pilot Plant. What is Chromohalobacter?: a halophilic microbe, isolated from near the WIPP site, able to thrive in the high salt concentrations relevant to the repository. Does the microbe growth phase effect uptake of Cs? Experiments conducted with actively growing and stationary phase Chromohalobacter. Uptake may differ if Cs{sup +} is mistaken for K{sup +} in an actively growing (Log) phase versus stationary phase microbes (not actively reproducing). Materials: 1'' Teflon column packed with 1 gram of dolomite [355-500 μm, CaMg(CO{sub 3}){sub 2}] connected to a syringe pump and fraction collector via Teflon tubing. Chromohalobacter (100 million cells/mL) and dolomite collected near the WIPP. Synthetic brine - 15% NaCl (w/v ∼2.78 M) + 3 mM NaHCO{sub 3}. Methodology: Negative Control 5,000 ppb Cs initially injected into mini-columns with brine. Injection solution was then switched to only brine. Cs Experiments with Stationary Phase Chromo: Set 1: Viable stationary Chromo injected into minicolumns after reaction with 200 ppb Cs. Injection solution was then switched to only brine (without Cs or microbes). Set 2: Stressed stationary Chromo initially injected into mini-columns after reaction with 200 ppb Cs. Then, switched to brine only. Cs Experiments with Log phase Chromo: Set 1: Chromo injected into mini-columns after reaction with 5,000 ppb Cs. Injection then switched to only brine (without Cs or microbes). Set 2: Chromo grown with 5,000 ppb Cs and spiked with additional Cs before injection into columns. Preliminary Conclusions: Cs was not taken up or mobilized by Chromohalobacter in the actively growing or stationary phases or under stressed conditions. Competition may have occurred between Cs and K{sup +} at lower ionic strength, significantly greater concentrations of K{sup +} were present. Results suggest that Chromohalobacter can selectively uptake K{sup +} in the presence of Cs{sup +}. Future Research: K{sup +} and Cs{sup +} uptake will be monitored at high ionic strength in K{sup +} depleted media to consider uptake of Cs in the absence of K.

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

Materials Data on Cs9AlO4 by Materials Project

Cs9AlO4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 3.12 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. All Cs–Cs bond lengths are 5.18 Å. In the third Cs site, Cs is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.89 Å. In the fourth Cs site, Cs is bonded in an L-shaped geometry to two equivalent O atoms. Both Cs–O bond lengths are 2.99 Å. Al is bonded in a tetrahedral geometry to four equivalent O atoms. All Al–O bond lengths are 1.82 Å. O is bonded in a distorted single-bond geometry to five Cs and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Tl11Cd2 by Materials Project

Cs5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.94–4.28 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.92–4.27 Å. In the third Cs site, Cs is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.95–4.06 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 2.95 Å. There are a spread of Cd–Tl bond distances ranging from 3.29–3.41 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.54 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.56 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Cd, and eight Tl atoms. All Tl–Tl bond lengths are 3.55 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.47 Å. In the fifth Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are two shorter (3.52 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeSO10 by Materials Project

Cs2TeSO10 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 eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.51 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 3.13–3.66 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 four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te 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 two Cs and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the ninth O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4FeO4 by Materials Project

Cs4FeO4 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 to five O atoms to form distorted CsO5 square pyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one CsO5 square pyramid, and an edgeedge with one FeO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.95–3.17 Å. In the second Cs site, Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.50 Å. In the third Cs site, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.14 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.37 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent CsO5 square pyramids and an edgeedge with one CsO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Cs and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to five Cs and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Cs and one Fe atom.

36 MATERIALS SCIENCE↗
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↗