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DOE OSTI2019

Materials Data on CsNaB10H31N7 by Materials Project

Cs(BH)5Na(NH3)6(BH)5NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty boranediylradical molecules, four Cs(BH)5 clusters, and four Na(NH3)6 clusters. In two of the Cs(BH)5 clusters, Cs1+ is bonded in a 5-coordinate geometry to five H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.07–3.17 Å. There are five inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.19 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In two of the Cs(BH)5 clusters, Cs1+ is bonded in a 6-coordinate geometry to five H1+ atoms. There are a spread of Cs–H bond distances ranging from 2.98–3.30 Å. There are five inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In two of the Na(NH3)6 clusters, Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.57 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In two of the Na(NH3)6 clusters, Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.61 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZr6MnCl14 by Materials Project

CsZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with eight equivalent ZrMnCl5 octahedra, edges with six ZrMnCl5 octahedra, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form distorted ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–3.24 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlHCl5 by Materials Project

Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cs–O bond distances ranging from 2.48–2.89 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.93–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.98–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.29 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, an edgeedge with one CsO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the eleventh Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one CsO6 octahedra, corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with seven MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–94°. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.08–2.31 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.09–2.33 Å. B is bonded in a distorted bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.40 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OCsMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cs, three Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OCsMg5 octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Nb by Materials Project

CsMg6Nb crystallizes in the orthorhombic Amm2 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, edges with eight equivalent MgCs2Mg8Nb2 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, and faces with four equivalent MgCs2Mg8Nb2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.59–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Nb atoms to form MgCs2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgCs2Mg8Nb2 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, and faces with six equivalent MgCs2Mg8Nb2 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.57 Å) and one longer (3.62 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 2.95 Å. Nb is bonded in a 12-coordinate geometry to twelve Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GaP2 by Materials Project

Cs3GaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.65–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.64 Å) and one longer (3.72 Å) Cs–P bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.50–3.76 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.51–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.25–2.39 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.40 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Ga3+ atoms. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLaCl4O3 by Materials Project

CsLaO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 7-coordinate geometry to one O and six Cl atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.60–3.70 Å. La is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of La–O bond distances ranging from 2.39–2.53 Å. There are a spread of La–Cl bond distances ranging from 2.92–2.96 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and one La atom. In the second O site, O is bonded in a single-bond geometry to one La and two equivalent Cl atoms. Both O–Cl bond lengths are 2.48 Å. In the third O site, O is bonded in a single-bond geometry to one La and two equivalent Cl atoms. Both O–Cl bond lengths are 2.47 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent La atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent Cs, one La, and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ca(Cl2O)2 by Materials Project

Cs2Ca(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (3.26 Å) and one longer (3.51 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.45–3.97 Å. Ca is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Ca–O bond lengths are 2.32 Å. There are two shorter (2.72 Å) and two longer (2.90 Å) Ca–Cl bond lengths. O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Ca, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three equivalent Cs, one Ca, and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A novel methodology to integrate outcomes regarding perioperative pain experience into a composite score: Prediction model development and validation

Abstract Background An integrated score that globally assesses perioperative pain experience and rationally weights each component has not yet been developed. Methods A development dataset specific to adult Chinese patients undergoing orthopaedic surgery was obtained from PAIN OUT (1985 qualified patients of 2244). A more recent validation dataset obeying the same conditions was obtained from the Chinese Anaesthesia Shared‐database Platform (1004 qualified patients of 1032). Outcomes were assessed using the International Pain Outcomes Questionnaire (IPO‐Q), which comprises key patient‐level outcomes of perioperative pain management, including pain experience and perceptions of care. Using principal component analysis and regression models, a composite score (CS) was inferred to integrate pain experience. The discrimination of the CS for dissatisfaction and desire for more pain treatment was compared with that of the worst pain score. Results A CS was developed from the 12 items of the IPO‐Q regarding pain experience. The weight for calculating the CS was worst pain 11, least pain 17, time spent in severe pain 11, interference with activity in bed 9, interference with breathing deeply or coughing 10, interference with sleep 9, anxiety 12, helplessness 12, nausea 0, drowsiness 2, itch 5 and dizziness 2. In external validation, the CS indicated superior discrimination to the worst pain in predicting dissatisfaction ( p < 0.001) and desire for more pain treatment ( p < 0.001). Conclusions This study introduced a methodology to integrate outcomes regarding perioperative pain experience into a CS, which was based on the weight of each item. Significance This novel methodology sheds additional light on the riveting issue of carefully integrating several measures into a composite endpoint, which may be useful for quality improvement purposes when addressing the impact of a change in clinical practice.

Jiang, Bailin↗
DOE OSTI2024

Design Solutes to Achieve Columnar-to-Equiaxed Transition and Grain Refinement in Cast Multi-principal-element Alloys

The multi-principal-element alloys (MPEAs), also referred to as high-entropy alloys (HEAs), have attracted extensive attention during the last decade and a half due to their unique and excellent properties. However, many MPEAs show coarse and anisotropic columnar grains in the as-cast state. While constitutional supercooling (CS)-driven parameters have been widely used to evaluate and predict the effect of solutes on columnar-to-equiaxed transition (CET) and grain refinement of diluted binary alloys, similar studies are lacking on MPEAs. Due to the multiple solute elements (solutes) and their high concentrations, the CS-driven parameters for MPEAs are different from those proposed for diluted binary alloys. Here, we derived the CS-driven parameters, including undercooling parameter and growth restriction factor, for MPEAs based on their physical significances, with the help of calculated phase diagrams. The calculated CS-driven parameters were then used to predict the effect of a solute on CET and grain refinement in NiCoFeCr MPEAs. Additional alloying solutes Nb, Ti, and V in the NiCoFeCr MPEA were also evaluated for their different CS-driven characteristics. In this study, the grain size of the as-solidified microstructures of NiCoFeCr with and without Nb, Ti, and V were compared and interpreted with the predicted tendency of the CS-driven parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evaporation of Cu, Sn, and S from Fe-C-Cu-Sn-S Liquid Alloys in the Temperature Range from 1513 K to 1873 K (1240 °C to 1600 °C)

Evaporation of Cu or Sn from liquid iron alloys containing C and S was experimentally investigated. The initial C concentration, [pct C] 0 , in the liquid alloy was varied from zero to C saturation, and the evaporation temperature was varied from 1513 K to 1773 K (1240 °C to 1500 °C). Along with the report by one of the present authors, the evaporation mechanism of Cu and Sn from liquid Fe-C-S alloy is proposed, after a modification from the previous mechanism. It was proposed that Cu and Sn evaporate as Cu(g) and Sn(g) and also evaporate as CuS(g) and SnS(g), which are more volatile species. Therefore, availability of S in the alloy affects the overall evaporation rate of Cu and Sn. At the same time, C in the alloy also forms volatile carbosulfides CS(g) and CS 2 (g), thereby competing with Cu and Sn. Moreover, C increases the activity coefficients of Cu, Sn, and S. This increases the thermodynamic driving force for the formation of CuS(g) and SnS(g). Therefore, increasing [pct C] partly accelerates the evaporation rate of Cu and Sn by increasing the activity coefficient but partly decelerates the evaporation rate by lowering the available S content. S partly accelerates the evaporation rate by increasing the available S for the sulfide gas species but partly decelerates the evaporation rate due to the surface poisoning effect. Increasing the reaction temperature increases the overall evaporation rate. All these facts were taken into account in order to develop an evaporation rate model. This model was extended from the present authors’ previous one by taking into account (1) CS(g), S(g), and CS{ 2 (g) (therefore, the following species were considered as dominant evaporating species: Cu(g), CuS(g), Sn(g), SnS(g), S(g), CS(g), and CS 2 (g)); (2) the effect of C and temperature on the activity coefficients of Cu, Sn, and S; (3) the effect of C and temperature on the density of the liquid alloy; and (4) the effect of temperature on the S adsorption coefficient. This revised evaporation model was used in order to explain the experimental data, and it showed good agreement. In particular, it was found that the temperature showed a significant effect on the evaporation rate, and the effect of temperature and C content on the activity coefficients of Cu, Sn, and S also significantly affected the evaporation rate. The chemical reaction rate constant of the individual evaporation reaction (k i } R ) and residual rate constant (k i r ) could be obtained as a function of temperature. The activation energy of each evaporation reaction was derived and discussed. The evaporation rate model can be applied in order to predict the content of Cu and Sn remaining in liquid iron under various conditions of temperature and [pct C].

36 MATERIALS SCIENCE↗
DOE OSTI2016

Contribution of citizen science towards international biodiversity monitoring

To meet collective obligations towards biodiversity conservation and monitoring, it is essential that the world's governments and non-governmental organisations as well as the research community tap all possible sources of data and information, including new, fast-growing sources such as citizen science (CS), in which volunteers participate in some or all aspects of environmental assessments. Through compilation of a database on CS and community-based monitoring (CBM, a subset of CS) programs, we assess where contributions from CS and CBM are significant and where opportunities for growth exist. We use the Essential Biodiversity Variable framework to describe the range of biodiversity data needed to track progress towards global biodiversity targets, and we assess strengths and gaps in geographical and taxonomic coverage. Our results show that existing CS and CBM data particularly provide large-scale data on species distribution and population abundance, species traits such as phenology, and ecosystem function variables such as primary and secondary productivity. Only birds, Lepidoptera and plants are monitored at scale. Most CS schemes are found in Europe, North America, South Africa, India, and Australia. We then explore what can be learned from successful CS/CBM programs that would facilitate the scaling up of current efforts, how existing strengths in data coverage can be better exploited, and the strategies that could maximise the synergies between CS/CBM and other approaches for monitoring biodiversity, in particular from remote sensing. More and better targeted funding will be needed, if CS/CBM programs are to contribute further to international biodiversity monitoring.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Manipulating symmetry-breaking charge separation employing molecular recognition

The exploration of symmetry-breaking charge separation (SB-CS) is imperative when designing functional light-harvesting materials. Past explorations, however, have been confined to covalent systems, more often than not requiring complicated/demanding syntheses and facing inconvenient regulation of charge transfer processes. Here, in this work, we present a concept that regulates the efficiency of SB-CS through molecular recognition utilizing a pyridinium-based cyclophane as a host. This host undergoes photo-driven excited-state SB-CS. By employing different guests with distinct frontier molecular orbital energy levels, we have achieved comprehensive control of electron transfer pathways in the cyclophane, modulating between accelerated (>10-fold) intramolecular SB-CS involving superexchange and direct intermolecular electron transfer between the host and guest. The improvement in SB-CS efficiency results in catalytic activity for the photo-oxidation of a sulfur-mustard simulant. This research offers an opportunity for tuning SB-CS by utilizing molecular recognition, which holds the potential for achieving precise regulation without complicated organic syntheses.

charge transfer↗
DOE OSTI2021

Self-re-adhering alkali-activated cement composite and its ability to mitigate corrosion of carbon steel in 300 °C hydrothermal environment

Cement-steel interface is a weak point of cement sheath integrity under the environments of high-temperature geothermal wells. This paper presents carbon steel (CS) adherence behaviors of 300 °C-autoclaved alkali-activated Calcium-Aluminate-Cement (CAC)/fly ash F (FAF) (Thermal Shock Resistant Cement, TSRC), granulated blast furnace slag (GBFS)/SiO 2 , and Ordinary Portland Cement (OPC)/SiO 2 blends. The composites’ ability to preserve the bond under the conditions of thermal shock (TS) and strong acid attack (pH 0.6 H 2 SO 4 /brine at 90 °C) as well as their ability to recover the damaged bond and provide steel corrosion protection after additional short-time 5-day curing at 300 °C were evaluated. GBFS/SiO 2 sheath underwent catastrophic failure in the first TS cycle; OPC/SiO 2 lost 78 % and TSRC 51 % of the bond strength in 6 cycles. Only TSRC-CS bond survived 30 days of strong acid exposure; OPC/SiO 2 bond failed after 18 days and GBFS/SiO 2 after 20 days. Addition of micro-glass fibers (MGF) to TSRC further improved its bond strength and CS corrosion protection. Samples of TSRC-CS cured for 30 days at 300 °C before the bond damage recovered 49 % of the damaged bond strength after additional short-time curing. The CS protected by the re-adhered TSRC showed low corrosion rate of 0.13 mm/year (TSRC-MGF), 0.2 mm/year (TSRC) vs. 0.64 mm/year for OPC/SiO 2 protected CS.

15 GEOTHERMAL ENERGY↗
DOE OSTI2018

Comparison of structure, morphology, and leach characteristics of multi-phase ceramics produced via melt processing and hot isostatic pressing

Melt processing of multi-phase ceramic waste forms offers potential advantages over traditional solid-state synthesis methods given both the prevalence of melters currently in use and the ability to reduce the possibility of airborne radionuclide contamination. In this work, multi-phase ceramics with a targeted hollandite composition of Ba 1.0 Cs 0.3 Cr 1.0 Al 0.3 Fe 1.0 Ti 5.7 O 16 were fabricated by melt processing at 1675 °C and hot isostatic pressing (HIP) at 1250 and 1300 °C. X-ray diffraction analysis (XRD) confirmed hollandite as the major phase in all specimens. Zirconolite/pyrochlore peaks and weaker perovskite reflections were observed after melt processing, while HIP samples displayed prominent perovskite peaks and low-intensity zirconolite reflections. Melt processing produced specimens with large (>50 μm) well-defined hollandite grains, while HIP yielded samples with a more fine-grained morphology. Elemental analysis showed “islands” rich in Cs and Ti across the surface of the 1300 °C HIP sample, suggesting partial melting and partitioning of Cs into multiple phases. Photoemission data revealed multiple Cs 3d spin-orbit pairs for the HIP samples, with the lower binding energy doublets likely corresponding to Cs located in more leachable phases. Among all specimens examined, the melt-processed sample exhibited the lowest fractional release rates for Rb and Cs. However, the retention of Sr and Mo was greater in the HIP specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Adsorption mechanisms of cesium at calcium-silicate-hydrate surfaces using molecular dynamics simulations

We report understanding the mechanisms of interactions and immobilization of radionuclides in cement systems at the molecular level is key to developing safe and novel solutions for the long-term storage of nuclear wastes. The molecular level adsorption mechanisms of cesium (Cs + ) ions onto tobermorite 9 Å, tobermorite 14 Å, and jennite – three crystalline structural analogues for calcium-silicate-hydrates, the main components in cement-based materials, were investigated using molecular dynamics (MD) simulations. Convergence monitoring of the simulations, using the root mean square displacement with average correlation analysis, indicated that MD trajectories of 10–15 ns were needed given the size of the selected computational cell to properly capture the dynamic process of adsorption. Cs + ions adsorbed as inner-sphere complexes at the tobermorite surfaces, while they showed lower affinity for jennite. The charge and structure of the surface layer strongly influenced the adsorption mechanisms of Cs + ions. Strong association with the hexagonal cavities of the silica sites were seen at the tetrahedral SiO 4 surface of the tobermorite structures. Cs + ion adsorption was attributed to co-ion adsorption at the octahedral CaO 6 surface of tobermorite 9 Å, cation exchange at that of tobermorite 14 Å, and electrostatic interaction with the surface hydroxyl groups for jennite. Distribution coefficients of Cs + ions onto cement pastes derived from molecular dynamics by taking the surface structure and dynamics of Cs + ions directly into account showed a range of overlap with experimental results.

42 ENGINEERING↗
DOE OSTI2015

Superconductivity in the orthorhombic phase of thermoelectric CsPb{sub x}Bi{sub 4−x}Te{sub 6} with 0.3≤x≤1.0

Experimental measurements clearly reveal the presence of bulk superconductivity in the CsPb{sub x}Bi{sub 4−x}Te{sub 6} (0.3≤x≤1.0) materials, i.e. the first member of the thermoelectric series of Cs[Pb{sub m}Bi{sub 3}Te{sub 5+m}], these materials have the layered orthorhombic structure containing infinite anionic [PbBi{sub 3}Te{sub 6}]{sup −} slabs separated with Cs{sup +} cations. Temperature dependences of electrical resistivity, magnetic susceptibility, and specific heat have consistently demonstrated that the superconducting transition in Cs{sub 0.96}Pb{sub 0.25}Bi{sub 3.75}Te{sub 6.04} occurs at T{sub c}=3.1 K, with a superconducting volume fraction close to 100% at 1.8 K. Structural study using aberration-corrected STEM/TEM reveals a rich variety of microstructural phenomena in correlation with the Pb-ordering and chemical inhomogeneity. The superconducting material Cs{sub 0.96}Pb{sub 0.25}Bi{sub 3.75}Te{sub 6.04} with the highest T{sub c} shows a clear ordered structure with a modulation wave vector of q≈a*/2+c*/1.35 on the a–c plane. Our study evidently demonstrates that superconductivity deriving upon doping of narrow-gap semiconductor is a viable approach for exploration of novel superconductors. - Graphical abstract: Bulk superconductivity is discovered in the orthorhombic Cs{sub 0.96}Pb{sub 0.22}Bi{sub 3.80}Te{sub 6.02} materials with the superconducting transition T{sub c}=3.1 K. The compound shows a clear ordered structure with a modulation wave vector of q≈a*/2+c*/1.35 on the a–c plane. - Highlights: • Bulk superconductivity is discovered in the orthorhombic CsPb{sub x}Bi{sub 4−x}Te{sub 6} materials. • The superconducting transition in Cs{sub 0.96}Pb{sub 0.22}Bi{sub 3.80}Te{sub 6.02} occurs at T{sub c}=3.1 K. • Physical property measurements concerning the bulk superconductivity were present. • Structural modulation due to Pb-ordering was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Fabrication of RGO-Fe3O4 Hybrid Functionalized with Ag3PO4 as photocatalyst for degradation of Rhodamime B under Visible Light Irradiation

Highlights: • The RFA-Cs, RGO-Fe{sub 3}O{sub 4} and Ag{sub 3}PO{sub 4} were successfully fabricated by a facile and effective electrostatic self-assembly method. • The RFA-Cs exhibited excellent efficiency on degradation of RhB in short time 2 min nearly 100% without sacrificial reagent. • The RFA-Cs is useful to reduce the recombination rate. • The RFA-Cs has provided a better photocatalytic efficiency without leaving behind any hazardous. - Abstract: RGO-Fe{sub 3}O{sub 4}-Ag{sub 3}PO{sub 4} composite (RFA-Cs) photocatalyst was prepared by a facile and effective electrostatic self-assembly method for photodegradation of Rhodamine B (RhB) under visible light irradiation. The prepared composites were fully characterized by scanning electron microscopy (SEM), X-ray diffraction meter (XRD), UV–vis diffuse reflectance spectroscopy (UV–vis), Fourier transform infrared (FTIR), X-ray photoelectron spectroscopy (XPS), photoluminescence spectroscopy (PL) and electrochemical impedance spectroscopy (EIS). The RFA-Cs exhibit extremely high photocatalytic activity and better re-usability. The photocatalytic conversion of RhB reaches as high as 100% after 2 min of light irradiation. A possible photocatalytic degradation and charge separation mechanism were suggested based on the PL spectra and the active species trapping experiments.

36 MATERIALS SCIENCE↗