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DOE OSTI2020

Materials Data on Cs5(KPb6)3 by Materials Project

Cs5(KPb6)3 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.92–4.40 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.61 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.44 Å. In the fourth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.02–4.50 Å. In the fifth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.46 Å. In the sixth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.42 Å. In the seventh Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.39 Å. In the eighth Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.42 Å. In the ninth Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.91–4.64 Å. In the tenth Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.93–4.40 Å. There are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.76–4.25 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–4.03 Å. In the third K site, K is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.69–4.23 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.71–4.20 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.73–4.14 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–3.98 Å. There are thirty-six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.46 Å. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.28 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.29 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.20 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.36 Å. In the ninth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. There are two shorter (3.18 Å) and one longer (3.22 Å) Pb–Pb bond lengths. In the tenth Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.32 Å. In the eleventh Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the thirteenth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the fourteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.39 Å. In the fifteenth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.35 Å. In the sixteenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Pb–Pb bond lengths. In the seventeenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, two K, and four Pb atoms. There are one shorter (3.16 Å) and two longer (3.20 Å) Pb–Pb bond lengths. In the eighteenth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the nineteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.22 Å. In the twentieth Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. In the twenty-first Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are one shorter (3.19 Å) and one longer (3.40 Å) Pb–Pb bond lengths. In the twenty-second Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.32 Å. In the twenty-third Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.45 Å. In the twenty-fourth Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the twenty-fifth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the twenty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Pb bond lengths. In the twenty-seventh Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. The Pb–Pb bond length is 3.23 Å. In the twenty-eighth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the twenty-ninth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and five Pb atoms. The Pb–Pb bond length is 3.22 Å. In the thirtieth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.19 Å. In the thirty-first Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.15 Å. In the thirty-second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-third Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the thirty-fourth Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. In the thirty-fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗
DOE OSTI2020

Materials Data on Cs7(In2Bi3)2 by Materials Project

Cs7(In2Bi3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.80–4.26 Å. There are a spread of Cs–Bi bond distances ranging from 3.94–4.38 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.31 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.15 Å. There are a spread of Cs–Bi bond distances ranging from 3.90–4.64 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.13 Å. There are a spread of Cs–Bi bond distances ranging from 4.03–4.37 Å. In the fifth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.87–4.27 Å. In the sixth Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.84 Å. There are a spread of Cs–Bi bond distances ranging from 3.87–4.17 Å. In the seventh Cs site, Cs is bonded in a 4-coordinate geometry to five Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.85–4.45 Å. In the eighth Cs site, Cs is bonded in a 6-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.92–4.37 Å. There are a spread of Cs–Bi bond distances ranging from 3.95–4.25 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to two In and six Bi atoms. There are one shorter (3.93 Å) and one longer (4.16 Å) Cs–In bond lengths. There are a spread of Cs–Bi bond distances ranging from 3.86–4.42 Å. In the tenth Cs site, Cs is bonded in a 9-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.93–4.13 Å. There are a spread of Cs–Bi bond distances ranging from 3.93–4.20 Å. In the eleventh Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 4.21 Å. There are a spread of Cs–Bi bond distances ranging from 4.05–4.30 Å. In the twelfth Cs site, Cs is bonded in a 5-coordinate geometry to one In and four Bi atoms. The Cs–In bond length is 4.10 Å. There are a spread of Cs–Bi bond distances ranging from 4.02–4.24 Å. In the thirteenth Cs site, Cs is bonded in a 4-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.88 Å. There are a spread of Cs–Bi bond distances ranging from 3.92–4.56 Å. In the fourteenth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.12 Å. There are a spread of Cs–Bi bond distances ranging from 3.91–4.37 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 4-coordinate geometry to three Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.10 Å. In the third In site, In is bonded in a 3-coordinate geometry to three Cs, one In, and three Bi atoms. The In–In bond length is 3.03 Å. There are a spread of In–Bi bond distances ranging from 3.03–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.09 Å. In the fifth In site, In is bonded in a 3-coordinate geometry to four Cs, one In, and three Bi atoms. The In–In bond length is 3.06 Å. There are a spread of In–Bi bond distances ranging from 3.05–3.15 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.11 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.08 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.96–3.15 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to nine Cs and one In atom. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to five Cs and three In atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the twelfth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis and Crystal Structures of Alkali (Na, Rb, Cs) Iron Phosphate Crystals

Three alkali-containing diphosphate crystals of A FeP 2 O 7 (A = Na, Rb, Cs) were synthesized through melt-crystallization. The crystal structures were determined using single-crystal X-ray diffraction (XRD) data. The synthesized diphosphates crystallized within the P 2 1 /c space group, and the structural parameters were compared to literature data of other A FeP 2 O 7 crystals within the P 2 1 /c space group.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Coordinates Analyses of Hydrated Interplanetary Dust Particles: Samples of Primitive Solar System Bodies

Interplanetary dust particles (IDPs) collected in the stratosphere fall into two major groups: an anhydrous group termed the "chondritic-porous (CP) IDPs and a hydrated group, the "chondritic-smooth (CS) IDPs, although rare IDPs with mineralogies intermediate between these two groups are known [1]. The CP-IDPs are widely believed to be derived from cometary sources [e.g. 2]. The hydrated CS-IDPs show mineralogical similarities to heavily aqueously altered carbonaceous chondrites (e.g. CI chondrites), but only a few have been directly linked to carbonaceous meteorite parent bodies [e.g. 3, 4]. Most CS-IDPs show distinct chemical [5] and oxygen isotopic composition differences [6-8] from primitive carbonaceous chondrites. Here, we report on our coordinated analyses of a suite of carbon-rich CS-IDPs focusing on their bulk compositions, mineralogy, mineral chemistry, and isotopic compositions.

Keller, L. P.↗
DOE OSTI2020

Materials Data on Cs5Hg19 by Materials Project

Cs5Hg19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to seventeen Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.88–4.39 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.98 Å) and eight longer (4.27 Å) Cs–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to five Cs and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.16–3.29 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Cs and six Hg atoms. There are two shorter (3.36 Å) and one longer (3.42 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Cs and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6ZnGe8 by Materials Project

Cs6ZnGe8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.84–4.02 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.67–3.87 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.78–4.25 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.68–4.17 Å. In the fifth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.78 Å. There are a spread of Cs–Ge bond distances ranging from 3.72–4.00 Å. In the sixth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.77 Å. There are four shorter (3.74 Å) and four longer (3.93 Å) Cs–Ge bond lengths. In the seventh Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.88–4.22 Å. In the eighth Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.94–4.23 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.69–2.73 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three Cs and six Ge atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zn–Ge bond lengths. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.68 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Cs and three Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Cs and three Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Na4Tl13 by Materials Project

Cs6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight equivalent Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.98–4.45 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.33 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to four equivalent Cs, two equivalent Na, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.51 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsErTa6Cl18 by Materials Project

CsErTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZr6MnI14 by Materials Project

CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate predictions of catalytic behavior or mechanistic pathways. Here, we use grand canonical density functional theory (GC-DFT) to model electrochemical CO2 reduction (CO2R) over metal- and nitrogen-doped graphene catalysts (MNCs) and explicitly include the effects of the applied potential. We used GC-DFT to compute the CO2 to CO reaction intermediate energies at -0.3, -0.7, and -1.2 VSHE catalyzed by MNCs each doped with 1 of the 10 3d block metals coordinated by four pyridinic nitrogen atoms. Our results predict that Sc-, Ti-, Co-, Cu-, and Zn-N4Cs effectively catalyze CO2R at moderate to large reducing potentials (-0.7 to -1.2 VSHE). ZnN4C is a particularly promising electrocatalyst for CO2R to CO both at low and moderate applied potentials based on our thermodynamic analysis. Our findings also explain the observed pH independence of CO production over FeN4C and predict that the rate-determining step of CO2R over FeN4C is not *CO2- formation but rather *CO desorption. Additionally, the GC-DFT-computed density of states analysis illustrates how the electronic states of MNCs and adsorbates change non-uniformly with applied potential, resulting in a significantly increased *CO2- stability relative to other intermediates and demonstrating that the formation of the adsorbed *CO2- anion is critical to CO2R activation. This work demonstrates how GC-DFT paves the way for physically realistic and accurate theoretical simulations of reacting electrochemical systems.

CO2 reduction↗
DOE OSTI2020

Materials Data on Cs2MgZr(PO4)3 by Materials Project

Cs2MgZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.36 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Cs, one Mg, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mg, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to three Cs, one Zr, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsUPNO9 by Materials Project

CsUPNO9 crystallizes in the triclinic P-1 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 3.22–3.52 Å. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one P atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one U, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one U, and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NdN5O17 by Materials Project

Cs2NdN5O17 crystallizes in the monoclinic C2/c 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 3.21–3.76 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.59 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.47 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one N, and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nd, and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Nd, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsOs2O9 by Materials Project

CsOs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.67 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (1.74 Å) and one longer (2.29 Å) Os–O bond lengths. In the second Os site, Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.74–2.20 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs and two Os atoms. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one Os atom.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Upper-Limit Charge Exchange Cross Sections for Mercury(+) on Molybdenum and Cesium(+) on Aluminum

Upper-limit charge exchange cross sections are calculated for Hg(+) on Mo and Cs(+) on Al. The cross sections are calculated from the polarization interaction at low ion energies (1 to 500 eV) and by assuming favorable curve crossings with a hard-core reaction radius at higher energies (500 eV to 10 keV). The cross sections for Hg(+) on Mo becomes greater than corresponding Hg Hg(+) resonance values at ion energies below 2 eV, whereas the Cs(+) Al values remain considerably lower than the Cs(+)Cs resonance value at all ion energies. It is also shown that charge exchange of slow Hg(+) with Mo may be important for spacecraft with electron bombardment thrusters.

Dugan, J. V., Jr.↗
NASA NTRS1997

34th JANNAF Combustion Subcommittee Meeting: MURI Technology - Volume 2

This volume is a compilation of 48 unclassified/unlimited distribution papers presented at the 1997 meeting of the JANNAF 34th Combustion Subcommittee (CS) held jointly with the Propulsion Systems Hazards Subcommittee (PSHS), and the Airbreathing Propulsion Subcommittee. Proceedings of the CS, PSHS and APS meetings are published separately by CPIA. The CS Meeting Proceedings are published in four volumes. The JANNAF papers contained in this volume contributed to the Second Year Progress Review of the Multidisciplinary University Research Initiative Program (MURI) on 'Novel New Ingredients to Stabilize Rocket Motors'. Technical progress made on this program was presented as JANNAF CS papers contained in Volumes 2 and 4. Papers contained in this volume review bi-plateau propellant combustion, AP and metal combustion, solid propellant combustion instability fundamentals and motor applications, gas-phase and condensed-phase kinetics, and measurement techniques.

Fry, Ronald S.↗
DOE OSTI2026

Co-templating of polyoxoniobates and silicate/germanate trimer-rings in crystals and inorganic gels

Polyoxometalate (POM) supramolecular gels are a growing family of materials, both for understanding fundamental self-assembly and fabricating flexible monolithic materials that retain the function of metal oxides. Here, we exploited the pH-dependent speciation of polyoxoniobates (PONbs), targeting the formation of PONb-containing supramolecular gels that contain other low molecular weight components (silicate, germanate, phosphate, and carbonate). The introduction of gaseous CO 2 into aqueous hexaniobate solutions resulted in the formation of both new crystalline phases and highly transparent gels. The crystalline phases, formulated Cs 24 [Nb 7 O 22 (NbO(CO 3 ) 2 ) 9 (Si 3 O 9 )]·19.6H 2 O and Cs 21 Na 3 [Nb 7 O 22 (NbO(CO 3 ) 2 ) 9 (Ge 3 O 9 )]·33.6H 2 O are templated by a rare planar [X 3 O 9 ] 6− (X = Si, Ge) ring. Crystalline phases were not obtained with phosphate; instead, the gels contain a mixture of phosphate-centred PONbs and network-forming phosphate. POM speciation within the gels, physical properties, and assembly mechanisms were benchmarked by solution and solid-state nuclear magnetic resonance (NMR) spectroscopy, vibrational spectroscopies, small-angle X-ray scattering (SAXS), and thermogravimetry-mass spectroscopy. Optical analysis and dielectric behavior of the gels confirmed that they are highly transparent ionic and electronic conductors. The alkali and hydroxide concentration controls the formation of crystalline materials or supramolecular gels while maintaining the same network building blocks, providing a rare opportunity to describe the molecular-level structure of inorganic amorphous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗