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DOE OSTI2020

Materials Data on CsMg6Ti by Materials Project

CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg6 by Materials Project

CsMg6Hf crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with four equivalent CsMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with eight MgCs2Hf2Mg8 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with four MgCs2Hf2Mg8 cuboctahedra, and faces with four equivalent HfMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.48–3.69 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Hf atoms to form distorted MgCs2Hf2Mg8 cuboctahedra that share corners with twelve MgCs2Hf2Mg8 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six MgCs2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.36–3.42 Å. There are one shorter (3.45 Å) and one longer (3.51 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Hf atoms to form distorted MgCs2Hf2Mg8 cuboctahedra that share corners with twelve MgCs2Hf2Mg8 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six MgCs2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.42 Å. There are one shorter (3.45 Å) and one longer (3.51 Å) Mg–Hf bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.12 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent CsMg12 cuboctahedra, edges with eight MgCs2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent CsMg12 cuboctahedra, and faces with four MgCs2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Co by Materials Project

CsMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Cs and ten Mg atoms to form distorted CsCs2Mg10 cuboctahedra that share corners with six equivalent CsCs2Mg10 cuboctahedra, edges with six equivalent MgMg6 pentagonal pyramids, and faces with two equivalent CsCs2Mg10 cuboctahedra. Both Cs–Cs bond lengths are 3.91 Å. There are a spread of Cs–Mg bond distances ranging from 3.69–4.10 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, two equivalent Mg, and one Co atom. Both Mg–Mg bond lengths are 3.24 Å. The Mg–Co bond length is 2.73 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, one Mg, and two equivalent Co atoms. The Mg–Mg bond length is 3.14 Å. Both Mg–Co bond lengths are 2.63 Å. In the third Mg site, Mg is bonded to six Mg atoms to form distorted MgMg6 pentagonal pyramids that share edges with six equivalent CsCs2Mg10 cuboctahedra and edges with two equivalent MgMg6 pentagonal pyramids. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Co atoms. Both Mg–Co bond lengths are 2.54 Å. Co is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLa(SO6)2 by Materials Project

CsLa(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one S atom. In the second O site, O is bonded in a linear geometry to one La and one S atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one La, and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.31 Å) O–O bond length. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cs and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one La atom. In the tenth O site, O is bonded in a distorted water-like geometry to one La and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Cs, one La, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr(SO6)2 by Materials Project

CsPr(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. Pr is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.18 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Pr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr atom. In the eighth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one Pr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom. In the eleventh O site, O is bonded in a water-like geometry to one Cs and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg3 by Materials Project

CsMg3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Cs–Cs bond lengths are 3.75 Å. There are a spread of Cs–Mg bond distances ranging from 4.05–4.41 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are two shorter (3.05 Å) and four longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Cs and four Mg atoms. Both Mg–Mg bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlCl5O by Materials Project

Cs2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–4.11 Å. Tl is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The Tl–O bond length is 2.26 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Tl–Cl bond lengths. O is bonded in a distorted water-like geometry to two equivalent Cs, one Tl, and one Cl atom. The O–Cl bond length is 1.70 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the third Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner and edge-sharing ClCs4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InCl5O by Materials Project

Cs2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.30 Å. There are a spread of Cs–Cl bond distances ranging from 3.49–4.11 Å. In is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The In–O bond length is 2.16 Å. There are a spread of In–Cl bond distances ranging from 2.45–2.54 Å. O is bonded in a distorted water-like geometry to two equivalent Cs, one In, and one Cl atom. The O–Cl bond length is 1.69 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one In atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one In atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one In atom to form a mixture of distorted edge and corner-sharing ClCs4In square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mg(SeO7)2 by Materials Project

Cs2Mg(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.70 Å. Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to three equivalent Cs and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Mg atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Cs and one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3P11(H3N)3 by Materials Project

Cs3P11(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four P+0.09-, one N3-, and one H+0.78+ atom. There are a spread of Cs–P bond distances ranging from 3.75–4.06 Å. The Cs–N bond length is 3.09 Å. The Cs–H bond length is 3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to eight P+0.09- and one N3- atom. There are a spread of Cs–P bond distances ranging from 3.74–4.06 Å. The Cs–N bond length is 3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven P+0.09-, one N3-, and three H+0.78+ atoms. There are a spread of Cs–P bond distances ranging from 3.66–4.09 Å. The Cs–N bond length is 3.14 Å. There are a spread of Cs–H bond distances ranging from 3.02–3.45 Å. There are eleven inequivalent P+0.09- sites. In the first P+0.09- site, P+0.09- is bonded in a 6-coordinate geometry to three Cs1+ and three P+0.09- atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the second P+0.09- site, P+0.09- is bonded in a 5-coordinate geometry to two Cs1+ and three P+0.09- atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the third P+0.09- site, P+0.09- is bonded to three Cs1+ and two P+0.09- atoms to form a mixture of distorted edge and corner-sharing PCs3P2 square pyramids. There are one shorter (2.17 Å) and one longer (2.18 Å) P–P bond lengths. In the fourth P+0.09- site, P+0.09- is bonded to two equivalent Cs1+ and three P+0.09- atoms to form distorted PCs2P3 trigonal bipyramids that share a cornercorner with one PCs3P2 square pyramid, an edgeedge with one PCs3P2 square pyramid, and an edgeedge with one PCs2P3 trigonal bipyramid. There are a spread of P–P bond distances ranging from 2.17–2.27 Å. In the fifth P+0.09- site, P+0.09- is bonded in a 3-coordinate geometry to one Cs1+ and three P+0.09- atoms. There are one shorter (2.18 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+0.09- site, P+0.09- is bonded in a 2-coordinate geometry to two Cs1+ and two P+0.09- atoms. In the seventh P+0.09- site, P+0.09- is bonded in a 3-coordinate geometry to one Cs1+ and three P+0.09- atoms. The P–P bond length is 2.28 Å. In the eighth P+0.09- site, P+0.09- is bonded in a distorted trigonal non-coplanar geometry to three P+0.09- atoms. In the ninth P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to one Cs1+ and three P+0.09- atoms. The P–P bond length is 2.27 Å. In the tenth P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to three Cs1+ and two P+0.09- atoms. In the eleventh P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to one Cs1+ and three P+0.09- atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to two Cs1+ and one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- 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 Cs8(Re4S9)3 by Materials Project

Cs8(Re4S9)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.35–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.36–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–4.16 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.01 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.01 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.94 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.44–3.96 Å. There are twelve inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.52 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.43–2.52 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the fourth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the fifth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the sixth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the seventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the eighth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.48 Å. In the ninth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the tenth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the eleventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. In the twelfth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.15 Å. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-seventh S2- site, S2- is bonded to two Cs1+ and two S2- atoms to form distorted SCs2S2 trigonal pyramids that share corners with two ReS5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAl3(SiO4)3 by Materials Project

CsAl3(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.79 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Cs and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.58 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsU(OF)3 by Materials Project

CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. U is bonded to three O and four F atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are two shorter (1.83 Å) and one longer (2.41 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.17–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a distorted water-like geometry to one Cs and one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2O3 by Materials Project

Cs2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All Cs–O bond lengths are 3.28 Å. In the second Cs site, Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with six equivalent CsO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.32 Å. O is bonded in a distorted linear geometry to six Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Ga by Materials Project

CsMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Ga atoms. There are a spread of Cs–Mg bond distances ranging from 3.58–4.11 Å. Both Cs–Ga bond lengths are 3.72 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, five Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.45 Å. Both Mg–Ga bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are two shorter (3.06 Å) and four longer (3.11 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Ga atom. The Mg–Mg bond length is 2.89 Å. The Mg–Ga bond length is 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Mn3O6 by Materials Project

Cs4Mn3O6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight 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 2.92–3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.55 Å. In the fourth 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 3.16–3.26 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.52 Å. In the sixth 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 2.92–3.04 Å. In the seventh 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 2.95–3.43 Å. In the eighth 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 2.96–3.49 Å. There are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Mn–O bond lengths. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to three Cs1+ and two Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+ and two Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhanced flow boiling heat transfer on chromium coated zircaloy-4 using cold spray technique for accident tolerant fuel (ATF) materials

Flow boiling heat transfer tests were conducted to evaluate the Critical Heat Flux (CHF) and Heat Transfer Coefficient (HTC) of conventional and accident tolerant fuel (ATF) cladding materials, i.e., bare Zircaloy-4 (Zr4), and Zircaloy-4 coated with Chromium using physical vapor deposition (PVD) (Zr4-Cr-PVD) and cold spray process (Zr4-Cr-CS), respectively. The tests were performed on a single heater rod with a uniform heat flux profile, at the atmospheric pressure, inlet temperature (24 °C) and mass flow rate (750 kg/m 2 s). HTC’s were increased by 5.2% and 3.3% on Zr4-Cr-CS compared to bare Zr4 and Zr4-Cr-PVD. Improved HTCwas attributed to the increased void fraction and high roughness (Ra = 532 nm) of the Zr4-Cr-CS. In detail, the micro-cavities, which act as bubble seeds, were entirely distributed on the Zr4-Cr-CS, and these micro-cavities generated smaller and faster bubbles, thus the void fraction increased by 10.9% compared to bare Zr4. HTC is improved by these smaller and faster bubbles which can remove heat from the heater rod surface more efficiently. To identify the exact location of CHF, the surface temperature profile was measured using advanced fiber-optic sensors which have high temporal/spatial resolution (distance between point to point: ~2.5 mm, frequency ~100 Hz). CHF occurred at 80–95% along the heated length and showed an 11.6% reduction on Zr4-Cr-CS compared to bare Zr4. We hypothesize the CHF reduction was caused by the lower wettability of the Zr4-Cr-CS which reduces the liquid supply to the surface, and vigorous bubble accumulation owing to high void fraction near the outlet, which results in early formation of the vapor film. During the post-CHF quenching phase, the rougher Zr4-Cr-CS showed larger cooling rates compared to the bare Zr4 and Zr4-Cr-PVD, preventing of oxidation by chromium layer. In conclusion, we demonstrate that the high roughness on the Zr4-Cr-CS increased the number of micro-cavities on the surface, resulting in 5.2% increase in HTC and improvement in the quenching heat transfer performance whereas CHF was 11.6% reduced compared to bare Zr4. Overall statistically there is little effect in the coating with regards to CHF and slight improvement in HTC.

42 ENGINEERING↗