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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 OSTI2019

Materials Data on Cs2CeO3 by Materials Project

Cs2CeO3 crystallizes in the triclinic P1 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.52 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 3.06–3.52 Å. In the third 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 2.94–3.52 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.52 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.54 Å. In the sixth 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 2.94–3.54 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 3.09–3.48 Å. In the eighth 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 2.94–3.51 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.04–2.21 Å. In the second Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.04–2.21 Å. In the third Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.21 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.04–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ce4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ce4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs2Mg(MoO6)2 by Materials Project

Cs2Mg(MoO6)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 3.08–3.58 Å. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.11 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Cs, one Mg, and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Mg, and one Mo atom. In the sixth 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 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 OSTI2017

All‐Inorganic Bismuth‐Based Perovskite Quantum Dots with Bright Blue Photoluminescence and Excellent Stability

Abstract Lead halide perovskite quantum dots (QDs) possess color‐tunable and narrow‐band emissions and are very promising for lighting and display applications, but they suffer from lead toxicity and instability. Although lead‐free Bi‐based and Sn‐based perovskite QDs (CsSnX 3 , Cs 2 SnX 6 , and (CH 3 NH 3 ) 3 Bi 2 X 9 ) are reported, they all show low photoluminescence quantum yield (PLQY) and poor stability. Here, the synthesis of Cs 3 Bi 2 Br 9 perovskite QDs with high PLQY and excellent stability is reported. Via a green and facile process using ethanol as the antisolvent, as‐synthesized Cs 3 Bi 2 Br 9 QDs show a blue emission at 410 nm with a PLQY up to 19.4%. The whole series of Cs 3 Bi 2 X 9 (X = Cl, Br, and I) QDs by mixing precursors can cover the photoluminescence emission range from 393 to 545 nm. Furthermore, Cs 3 Bi 2 Br 9 QDs show excellent photostability and moisture stability due to the all‐inorganic nature and the surface passivation by BiOBr, which enables the one‐pot synthesis of Cs 3 Bi 2 Br 9 QD/silica composite. A lead‐free perovskite white light‐emitting diode is fabricated by simply combining the composite of Cs 3 Bi 2 Br 9 QD/silica with Y 3 Al 5 O 12 phosphor. As a new member of lead‐free perovskite QDs, Cs 3 Bi 2 Br 9 QDs open up a new route for the fabrication of optoelectronic devices due to their excellent stability and photophysical characteristics.

Leng, Meiying↗
DOE OSTI2016

General Anesthesia Versus Conscious Sedation in Acute Stroke Treatment: The Importance of Head Immobilization

PurposeWhile today mechanical thrombectomy is an established treatment option for main branch occlusions in anterior circulation stroke, there is still an ongoing debate on the kind of anesthesia to be preferred. Introducing a simple method for head stabilization, we analyzed safety and duration of endovascular recanalization procedures under general anesthesia (GA) and conscious sedation (CS).MethodsWe retrospectively identified 84 consecutive patients who underwent mechanical thrombectomy owing to acute anterior circulation stroke. Fifty-three were treated under GA and 31 under CS equipped with a standard cervical collar to reduce head movement. We evaluated recanalization results, in-house time to start recanalization, procedure times, technical and clinical complication rates, and conversion rates from CS to GA.ResultsRecanalization of mTICI ≥2b was achieved in 80 % under CS and in 81 % under GA. Median in-house time to start recanalization for CS was 60 min (IQR 28; 44–72) and 77 min (IQR 23; 68–91) for GA (P = 0.001). Median procedure time under CS was 35 min (IQR 43; 69–25) and 41 min (IQR 43; 66–23) for GA (P = 0.9). No major complications such as ICH occurred in either group, and no conversions from CS to GA were necessary.ConclusionMechanical thrombectomy can be performed faster and safely under CS in combination with simple head immobilization using a standard cervical collar.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
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↗
DOE OSTI2019

Self-healing, re-adhering, and carbon-steel corrosion mitigating properties of fly ash-containing calcium aluminum phosphate cement composite at 300 °C hydrothermal temperature

This study assesses here the ability of calcium aluminate phosphate (CAP)/fly ash F (FAF) blend composite to self-heal at early age; to re-adhere to the casing surfaces after debonding and to protect carbon steel (CS) against brine-caused corrosion before and after the re-adherence. The composite was damaged after autoclaving for 24 h at 300 °C and then exposed to the same conditions for 5 more days for the self-healing and re-adhering processes. The ability of the blend to self-heal and re-adhere to CS was evaluated 1) by measurements of the recovery of compressive and bond strengths and Young's modulus; 2) by performing the 3-dimensional micro-image analysis of sealed cracks; 3) by phase identification in composite matrix and in the cracks after the healing; 4) by measurements of CS corrosion impediment by the re-adhered composite after 300°C-5-day restoration period. After the healing, the two factors, sealing effect of cracks by reaction products and change in phase composition of cement matrix, essentially governed the recovery of the original mechanical strength. For the former, analcime phase derived from pozzolanic FAF autogenous healing aid played the major role in sealing the cracks, while the well-formed hydroxyapatite phase contributed to the latter factor. The lap-shear bond with the strength of 1.11 MPa at CS plate/composite adhesive/CS plate joint failed cohesively, showing higher bond strength than strength of the composite matrix. The rebonded composite-CS plates developed a 0.37 MPa bond strength after the 5-day restoration period. The results of electrochemical polarization corrosion tests revealed that the re-adhered composite covering CS plate significantly inhibited the brine-caused corrosion of CS, leading to 0.011 mm/year corrosion rate, corresponding to 50% reduction compared with that of before re-adhering. There were two factors governing such corrosion mitigation: enhanced adhesive contact of composite with CS and increased coverage by the re-adhering composite.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Biomimetic model-based advanced control strategy integrated with multi-agent optimization for nonlinear chemical processes

Here, a novel framework is proposed for integrating biomimetic-based advanced control and multi-agent optimization approaches for nonlinear chemical process applications. In particular, a Biologically-Inspired Optimal Control Strategy, denoted as BIO-CS, is combined with multi-agent optimization (MAO) techniques to provide optimal solutions for dynamic systems. In this combined framework, the BIO-CS algorithm employs gradient-based optimal control solvers for the intermediate problems associated with the leader-follower agents’ local interactions. Also, the MAO uses the capabilities of heuristic-based optimization techniques by sharing process information to obtain optimal operating setpoints for the controller considering an overall process objective. The applicability of the proposed method is demonstrated using a nonlinear, multivariable, process model of a fermentation system. Specifically, the optimal operating points are computed by the MAO implementation for setpoint tracking, trajectory tracking and plant-model mismatch scenarios for BIO-CS application. Results of the developed framework are compared to a gradient-based Sequential Quadratic Programming (SQP) technique and a classical proportional-integral (PI) controller in terms of optimization and control studies, respectively. As an additional contribution, BIO-CS is also cast as a model predictive controller (MPC) for the first time and compared to the agent-based BIO-CS approach in terms of computational time and tracking error. Closed-loop control results show up to 46% improvement in tracking performance during transient for the multi-agent BIO-CS when compared to BIO-CS as MPC for additional computational expense. The obtained results illustrate the capabilities of this novel integrated framework including BIO-CS as MPC to achieve desired nonlinear system performance for various scenarios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Noncoplanar Beam Angle Class Solutions to Replace Time-Consuming Patient-Specific Beam Angle Optimization in Robotic Prostate Stereotactic Body Radiation Therapy

Purpose: To investigate development of a recipe for the creation of a beam angle class solution (CS) for noncoplanar prostate stereotactic body radiation therapy to replace time-consuming individualized beam angle selection (iBAS) without significant loss in plan quality, using the in-house “Erasmus-iCycle” optimizer for fully automated beam profile optimization and iBAS. Methods and Materials: For 30 patients, Erasmus-iCycle was first used to generate 15-, 20-, and 25-beam iBAS plans for a CyberKnife equipped with a multileaf collimator. With these plans, 6 recipes for creation of beam angle CSs were investigated. Plans of 10 patients were used to create CSs based on the recipes, and the other 20 to independently test them. For these tests, Erasmus-iCycle was also used to generate intensity modulated radiation therapy plans for the fixed CS beam setups. Results: Of the tested recipes for CS creation, only 1 resulted in 15-, 20-, and 25-beam noncoplanar CSs without plan deterioration compared with iBAS. For the patient group, mean differences in rectum D{sub 1cc}, V{sub 60GyEq}, V{sub 40GyEq}, and D{sub mean} between 25-beam CS plans and 25-beam plans generated with iBAS were 0.2 ± 0.4 Gy, 0.1% ± 0.2%, 0.2% ± 0.3%, and 0.1 ± 0.2 Gy, respectively. Differences between 15- and 20-beam CS and iBAS plans were also negligible. Plan quality for CS plans relative to iBAS plans was also preserved when narrower planning target volume margins were arranged and when planning target volume dose inhomogeneity was decreased. Using a CS instead of iBAS reduced the computation time by a factor of 14 to 25, mainly depending on beam number, without loss in plan quality. Conclusions: A recipe for creation of robust beam angle CSs for robotic prostate stereotactic body radiation therapy has been developed. Compared with iBAS, computation times decreased by a factor 14 to 25. The use of a CS may avoid long planning times without losses in plan quality.

62 RADIOLOGY AND NUCLEAR MEDICINE↗