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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cs absorption capacity and selectivity of crystalline and amorphous Hf and Zr phosphates

Removal of radioactive Cs from sodium-rich solutions is a technical challenge that goes back to post World War II nuclear waste storage and treatment; and interest in this topic was reinvigorated by the Fukushima-Daiichi nuclear power plant disaster, 10 years ago. Since the 1960's there has been considerable focus on layered Zr phosphates as robust inorganic sorbents for separation of radionuclides such as Cs. Here we present synthesis and characterization, and direct comparison of Cs sorption capacity and selectivity of four related materials: 1) crystalline α-Zr phosphate and α-Hf phosphate, and 2) amorphous analogues of these. Powder X-ray diffraction, thermogravimetry, solid-state 31P magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy, and compositional analysis (inductively coupled plasma optical emission spectroscopy and mass spectroscopy, ICP OES and ICP MS) provided formulae; respectively M(HPO4)2∙1H2O and M(HPO4)2∙4H2O (M = Hf, Zr) for crystalline and amorphous analogues. Maximum Cs loading, competitive Cs-Na selectivity and maximum Cs-Na loading followed by the above characterizations plus 133Cs MAS-NMR spectroscopy revealed that amorphous analogues are considerably better Cs-sorbents (based on maximum Cs-loading and selectivity over Na) than the well-studied crystalline Zr-analogue. Additionally, crystalline α-Hf phosphate is better Cs-sorbent than crystalline α-Zr phosphate. All these studies consistently show that Hf phosphate is less crystallize than Zr phosphate, when obtained under similar or identical synthesis conditions. We attribute this to lower solubility of Hf phosphate compared to Zr phosphate, preventing ‘defect healing’ during the synthesis process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Cs5In3As4 by Materials Project

Cs5In3As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first 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 3.62–3.90 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 3.72–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.83–4.27 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.64–3.85 Å. In the fifth 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 3.75–4.20 Å. In the sixth 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 3.59–4.07 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.74–4.13 Å. In the eighth Cs1+ site, Cs1+ is bonded to five As3- atoms to form distorted CsAs5 trigonal bipyramids that share corners with six InAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and an edgeedge with one CsAs5 trigonal bipyramid. There are a spread of Cs–As bond distances ranging from 3.77–4.04 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 3.68–4.01 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.76 Å. There are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent CsAs5 trigonal bipyramids and edges with two equivalent InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.73–2.80 Å. In the second In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.92 Å) and one longer (3.01 Å) In–As bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form edge-sharing InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.73–2.82 Å. In the fourth In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.78–2.84 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.77–2.90 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent CsAs5 trigonal bipyramids, edges with two equivalent InAs4 tetrahedra, and an edgeedge with one CsAs5 trigonal bipyramid. There are a spread of In–As bond distances ranging from 2.72–2.79 Å. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+2.33+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Cs1+ and three In+2.33+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to five Cs1+ and three In+2.33+ atoms. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to four Cs1+ and three In+2.33+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the eighth As3- site, As3- is bonded in a 8-coordinate geometry to five Cs1+ and three In+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn(Cl2O)2 by Materials Project

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.26 Å) and one longer (3.76 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–3.82 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. All Mn–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to two equivalent Cs and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Co(SO7)2 by Materials Project

Cs2Co(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.68 Å. Co is bonded in a distorted octahedral geometry to six O atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) Co–O bond length. 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 seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NiAs2 by Materials Project

Cs2NiAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are four shorter (3.75 Å) and two longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.59 Å) and four longer (3.95 Å) Cs–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.37 Å. As2- is bonded in a 2-coordinate geometry to six Cs1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Th(Si2O5)3 by Materials Project

Cs2Th(Si2O5)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.76 Å. Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.35 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs19(W2N5)6 by Materials Project

Cs19(W2N5)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Cs–N bond lengths. In the third 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 3.29–3.63 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.14 Å. There are two inequivalent W+5.92+ sites. In the first W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. In the second W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent W+5.92+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent W+5.92+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two W+5.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2As2Pt by Materials Project

Cs2PtAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.77 Å) and four longer (3.91 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.61 Å) and four longer (4.08 Å) Cs–As bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pt–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pt4+, and one As3- atom. The As–As bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Si2O5 by Materials Project

Cs2Si2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to three Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAlF4 by Materials Project

CsAlF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.65 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.77–1.92 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There is four shorter (1.81 Å) and two longer (1.84 Å) Al–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiB4O9 by Materials Project

Cs2B4SiO9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ReO5 by Materials Project

Cs3ReO5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form CsO5 square pyramids that share corners with five equivalent ReO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.12 Å. Re7+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids. There is one shorter (1.80 Å) and four longer (1.86 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge9(H3N)2 by Materials Project

Cs3Ge9(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.83–4.22 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to six Ge and one N atom. There are a spread of Cs–Ge bond distances ranging from 3.88–4.34 Å. The Cs–N bond length is 3.39 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to two Ge and one N atom. There are one shorter (3.94 Å) and one longer (4.03 Å) Cs–Ge bond lengths. The Cs–N bond length is 3.21 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.68 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.81 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.63–2.69 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.88 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. In the eighth Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to three Cs and four Ge atoms. The Ge–Ge bond length is 2.68 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Geometry of the charge density wave in the kagome metal A V 3 Sb 5

Kagome lattice is a fertile platform for topological and intertwined electronic excitations. Recently, experimental evidence of an unconventional charge density wave (CDW) is observed in a Z 2 kagome metal AV 3 Sb 5 (A=K, Cs, Rb). This observation triggers wide interest in the interplay between frustrated crystal structure and Fermi surface instabilities. Here, we analyze the lattice effect and its impact on CDW in AV 3 Sb 5 . Based on published experimental data, we show that the 2×2×2 CDW breaks the sixfold rotational symmetry of the crystal due to the phase shift between kagome layers and can explain the twofold symmetric CDW peak intensity observed by scanning tunneling spectroscopy. The coupling between the lattice and electronic degrees of freedom yields a weak first-order structural transition without continuous change of lattice dynamics. Our result emphasizes the fundamental role of lattice geometry in proper understanding of unconventional electronic orders in AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on CsK(ClO4)2 by Materials Project

CsK(O4Cl)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to fourteen O atoms. There are twelve shorter (3.42 Å) and two longer (3.71 Å) Cs–O bond lengths. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one K, and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cs and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparative uptake, translocation, and plant mediated transport of Tc-99, Cs-133, Np-237, and U-238 in Savannah River Site soil columns for the grass species Andropogon virginicus

Here, this study examines the ability of the grass species Andropogon virginicus to alter the subsurface transport and redistribution of a suite of radionuclides ( 99 Tc, 133 Cs (stable analog for 135 Cs and 137 Cs), 237 Np, 238 U) with varying chemical behaviors in a Savannah River Site soil via the use of vegetated and unvegetated soil columns. After an acclimation period, a small volume of solution containing all radionuclides was introduced into the columns via Rhizon© pore water sampling tubes. Plants were grown for an additional 4 weeks before shoots were harvested, and columns were prepared for sampling. Plant presence led to decreased radionuclide release from the columns, mainly due to radionuclide specific combinations of system hydrology differences resulting from plant transpiration as well as plant uptake. For the most mobile radionuclides, 99 Tc followed by 237 Np, plant presence resulted in significantly different soil concentration profiles between vegetated and unvegetated columns, including notable upward migration for 237 Np in columns with plants. Additionally, plant uptake of 99 Tc was the greatest of all the radionuclides, with plant tissues containing an average of 44 % of the 99 Tc, while plant uptake only accounted for <2 % of 237 Np and <0.5 % of 133 Cs and 238 U in the system. Although overall plant uptake of 133 Cs and 238 U were similar, the majority of 133 Cs taken up by plants was associated with 133 Cs already available in the aqueous phase while 238 U uptake was mainly associated with the solid phase, meaning that plant activity resulted in a fraction of the native 238 U being mobilized and thus, made available for plant uptake. Overall, this study quantified the influence of several plant-mediated physical and biogeochemical factors that have significant influence on radionuclide mobility and transport in this complex system which can be further utilized in future system or site-specific environmental transport and risk assessment models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Cs2Si(HO2)2 by Materials Project

Cs2Si(HO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.11 Å) and one longer (3.21 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.15–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.17 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.62 Å) and two longer (1.72 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Förster Resonance Energy Transfer and Enhanced Emission in Cs 4 PbBr 6 Nanocrystals Encapsulated in Silicon Nano-Sheets for Perovskite Light Emitting Diode Applications

Encapsulating Cs 4 PbBr 6 quantum dots in silicon nano-sheets not only stabilizes the halide perovskite, but also takes advantage of the nano-sheet for a compatible integration with the traditional silicon semiconductor. Here, we report the preparation of un-passivated Cs 4 PbBr 6 ellipsoidal nanocrystals and pseudo-spherical quantum dots in silicon nano-sheets and their enhanced photoluminescence (PL). For a sample with low concentrations of quantum dots in silicon nano-sheets, the emission from Cs 4 PbBr 6 pseudo-spherical quantum dots is quenched and is dominated with Pb 2+ ion/silicene emission, which is very stable during the whole measurement period. For a high concentration of Cs 4 PbBr 6 ellipsoidal nanocrystals in silicon nano-sheets, we have observed Förster resonance energy transfer with up to 87% efficiency through the oscillation of two PL peaks when UV excitation switches between on and off, using recorded video and PL lifetime measurements. In an area of a non-uniform sample containing both ellipsoidal nanocrystals and pseudo-spherical quantum dots, where Pb 2+ ion/silicene emissions, broadband emissions from quantum dots, and bandgap edge emissions (515 nm) appear, the 515 nm peak intensity increases five times over 30 min of UV excitation, probably due to a photon recycling effect. This irradiated sample has been stable for one year of ambient storage. Cs 4 PbBr 6 quantum dots encapsulated in silicon nano-sheets can lead to applications of halide perovskite light emitting diodes (PeLEDs) and integration with traditional semiconductor materials.

36 MATERIALS SCIENCE↗