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DOE OSTI2021

Temperature Effect of Cesium Exchange onto Crystalline Silicotitanate in AP-107 and AP-105 Hanford Tank Wastes and Two Simulants

Washington River Protection Solutions, LLC (WRPS) is charged with the development of the Tank Side Cesium Removal (TSCR) system to process Hanford tank waste supernates in preparation for vitrification. In addition to a filtration step, TSCR will remove cesium (Cs) using ion exchange columns filled with crystalline silicotitanate (CST) ion exchange media. CST is produced by Honeywell UOP, LLC. The documented safety analysis (DSA) developed for the TSCR system limits a single column loading to 141,600 Ci 137 Cs. Given a 137 Cs isotopic mass fraction of 20% and the planned CST bed size of 596 L (157.5 gal) in a TSCR column, this equates to 0.10 mmole Cs per g CST (Cs distribution coefficient, K d , 1400 mL/g). Factors that influence Cs uptake by CST include (but are not limited to) (1) CST production (lot-to-lot variations), (2) contact temperature, (3) contact duration, (4) competitors in the tank waste feed, (5) anionic composition of the tank waste feed, and (6) the 137 Cs isotopic mass fraction (differs slightly among tank wastes and decreases with time).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Fragmentation dynamics through geometrical distortion in low-energy electron attachment to carbon disulfide

The dissociation dynamics of dissociative electron attachment to carbon disulfide is studied using the velocity map imaging technique. Ion yields of the S− and CS− fragments are measured as a function of incident electron energy between 2 and 12 eV. Energy and angle-differential yields of the S− fragments are analyzed to investigate the dynamics of the CS2− anion around the 3.8-eV peak. The resonances involved in this fragmentation are identified and characterized in calculations using the well-known R-matrix method. Based on our measurements and the geometry dependence of the calculated resonances, we propose that a geometrical distortion of the transient negative-ion state of CS2 is necessary for S-CS bond dissociation to occur.

Paul, Anirban↗

DOE OSTI2020

Materials Data on Cs2Ti(AgS2)2 by Materials Project

Cs2Ti(AgS2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are four shorter (3.62 Å) and four longer (3.84 Å) Cs–S bond lengths. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share edges with four equivalent AgS4 tetrahedra. All Ti–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Ag–S bond lengths are 2.59 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Ti4+, and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2Pd(IBr2)2 by Materials Project

Cs2Pd(IBr2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to three equivalent I1- and eight equivalent Br1- atoms. There are one shorter (4.27 Å) and two longer (4.31 Å) Cs–I bond lengths. There are a spread of Cs–Br bond distances ranging from 3.79–3.96 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.15 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.87 Å. There are a spread of I–Br bond distances ranging from 3.89–4.04 Å. Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2U(Br2O)2 by Materials Project

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsUP2(HO4)2 by Materials Project

CsUP2(HO4)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 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.20 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two PHO3 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, an edgeedge with one UO7 pentagonal bipyramid, edges with two PHO3 tetrahedra, and a faceface with one UO7 pentagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.26–3.55 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.46 Å. In the second U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with five PHO3 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and corners with three UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Cs1+ and one P5+ atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsPr(CO3)2 by Materials Project

CsPr(CO3)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 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Pr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Pr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsGd(CO3)2 by Materials Project

CsGd(CO3)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 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.49 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.54 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Gd3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsPPb(IF3)2 by Materials Project

CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight F1- atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent CsF8 hexagonal bipyramids and edges with four equivalent PF6 octahedra. All Cs–F bond lengths are 3.49 Å. Pb2+ is bonded to four equivalent I1- and two equivalent F1- atoms to form distorted PbI4F2 octahedra that share corners with two equivalent PF6 octahedra and corners with four equivalent PbI4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.15 Å. Both Pb–F bond lengths are 2.65 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with two equivalent PbI4F2 octahedra and edges with four equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.64 Å) and two longer (1.65 Å) P–F bond length. I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsCr(SO4)2 by Materials Project

CsCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent CsO6 cuboctahedra. All Cs–O bond lengths are 3.18 Å. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CsO6 cuboctahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsFeP(H6O5)2 by Materials Project

CsFeP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent FeO6 octahedra. All Cs–O bond lengths are 3.60 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 2.15 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Fe2+, and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsU2H3(C2O7)2 by Materials Project

CsU2H3(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.41 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsMgP(H6O5)2 by Materials Project

CsMgP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.61 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsAl(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsMnH4(OF2)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2NiH12(SO7)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2FeH12(SO7)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsMgH12(ClO2)3 by Materials Project

CsCl3Mg(H2O)6 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one CsCl3 framework. In the CsCl3 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.39–3.44 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.40–3.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗