Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs9Fe2Se7 by Materials Project

Cs9Fe2Se7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to five Se2- atoms to form distorted CsSe5 square pyramids that share a cornercorner with one CsSe6 octahedra, corners with six equivalent CsSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, an edgeedge with one FeSe4 tetrahedra, and a faceface with one CsSe6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cs–Se bond distances ranging from 3.42–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–3.92 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All Cs–Se bond lengths are 3.67 Å. In the fifth Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent CsSe5 square pyramids, corners with three equivalent FeSe4 tetrahedra, and faces with three equivalent CsSe5 square pyramids. There are three shorter (3.72 Å) and three longer (3.98 Å) Cs–Se bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Fe–Se bond lengths are 2.38 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three equivalent CsSe6 octahedra, corners with three equivalent CsSe5 square pyramids, and edges with three equivalent CsSe5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.46 Å) and one longer (2.51 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAc3 by Materials Project

CsAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve Ac atoms to form CsAc12 cuboctahedra that share corners with six equivalent CsAc12 cuboctahedra, corners with twelve AcCs4Ac8 cuboctahedra, edges with eighteen AcCs4Ac8 cuboctahedra, faces with eight equivalent CsAc12 cuboctahedra, and faces with twelve AcCs4Ac8 cuboctahedra. There are six shorter (4.15 Å) and six longer (4.22 Å) Cs–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen equivalent AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the second Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the third Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ag(AsSe2)4 by Materials Project

Cs3Ag(AsSe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.89–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The Cs–Ag bond length is 3.81 Å. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.34 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.12 Å. Ag1+ is bonded in a distorted trigonal planar geometry to one Cs1+ and three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO4 by Materials Project

CsSO4 crystallizes in the monoclinic P2_1/m 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 3.26–3.68 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KRb by Materials Project

Cs2RbK crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2RbK ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Rb and one K atom. The Cs–Rb bond length is 4.79 Å. The Cs–K bond length is 4.78 Å. Rb is bonded in a linear geometry to two equivalent Cs atoms. K is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg14BO15 by Materials Project

CsMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.64–3.02 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. There are two shorter (1.98 Å) and two longer (2.18 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. In the third Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with three equivalent MgO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO4 trigonal pyramid, edges with four MgO6 octahedra, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.95 Å) and two longer (2.00 Å) Mg–O bond length. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.05 Å) and two longer (2.09 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mg–O bond distances ranging from 2.14–2.33 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids, a cornercorner with one MgO4 tetrahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.16 Å. B is bonded in a 1-coordinate geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.48–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg4B trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to four Mg and one B atom to form distorted OMg4B trigonal bipyramids that share corners with two equivalent OCsMg5 octahedra, corners with two equivalent OMg4B trigonal bipyramids, edges with four OMg4B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–25°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with six OCsMg5 octahedra, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form OCs2Mg3 trigonal bipyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with eight OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with four OMg6 octahedra, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded in a 4-coordinate geometry to one Cs and four Mg atoms. In the eleventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four equivalent OMg5B octahedra, edges with seven OCsMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4B trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2S5O12 by Materials Project

(Cs(SO3)2)2S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs(SO3)2 framework. In the Cs(SO3)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q4 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.52–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.56 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.79 Å. In the second S+4.40+ site, S+4.40+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two S+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3IrBr6O by Materials Project

Cs3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. Both Cs–O bond lengths are 3.83 Å. There are a spread of Cs–Br bond distances ranging from 3.64–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Cs–O bond length is 3.21 Å. There are a spread of Cs–Br bond distances ranging from 3.63–3.87 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.51–2.54 Å. O2- is bonded in a single-bond geometry to three Cs1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ir5+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgSe by Materials Project

Cs2HgSe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HgSe ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Hg and one Se atom. The Cs–Hg bond length is 4.11 Å. The Cs–Se bond length is 3.07 Å. Hg is bonded in a linear geometry to two equivalent Cs atoms. Se is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CeTa6(Br5O)3 by Materials Project

Cs2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.25 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.56 Å. All Ce–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

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 in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.52–2.90 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 four MgO6 octahedra, 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 1.95–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent 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 1°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the fifth 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 2.08–2.13 Å. In the sixth 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 2.10–2.22 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, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mg–O bond distances ranging from 2.04–2.48 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 nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Mg–O bond distances ranging from 1.95–2.43 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 square pyramids, 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 2.08–2.24 Å. In the eleventh 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 nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the twelfth 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the fourteenth 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 nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the fifteenth 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. In the sixteenth 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 1–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.35 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second 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 0–2°. In the third 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 fourth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OMg5B octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OCsMg5 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 0–6°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. 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 eight OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. 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 ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs, four 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 octahedral tilt angles are 1°. 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 0–9°. 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 1–2°. 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 nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the sixteenth 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 0–8°. 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 eleven 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 Cs2RbNa by Materials Project

Cs2RbNa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2RbNa ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Rb and one Na atom. The Cs–Rb bond length is 4.89 Å. The Cs–Na bond length is 4.15 Å. Rb is bonded in a linear geometry to two equivalent Cs atoms. Na is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgTe by Materials Project

Cs2HgTe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HgTe ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Hg and one Te atom. The Cs–Hg bond length is 4.18 Å. The Cs–Te bond length is 3.30 Å. Hg is bonded in a linear geometry to two equivalent Cs atoms. Te is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AgAu by Materials Project

Cs2AuAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuAg ribbons oriented in the (1, 0, 0) direction. Cs is bonded in a linear geometry to one Au and one Ag atom. The Cs–Au bond length is 3.35 Å. The Cs–Ag bond length is 3.50 Å. Au is bonded in a linear geometry to two equivalent Cs atoms. Ag is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgTe by Materials Project

Cs2HgTe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Te atoms. All Cs–Hg bond lengths are 3.94 Å. All Cs–Te bond lengths are 3.94 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Te is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CdHg by Materials Project

Cs2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HgCd ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Hg and one Cd atom. The Cs–Hg bond length is 3.91 Å. The Cs–Cd bond length is 3.94 Å. Hg is bonded in a linear geometry to two equivalent Cs atoms. Cd is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBrF4 by Materials Project

CsBrF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.58 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. In the second Br site, Br is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Br–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Br atom. In the second F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Br atom.

36 MATERIALS SCIENCE↗