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DOE OSTI2020

Materials Data on K5In3(SiO3)7 by Materials Project

K5In3(SiO3)7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.45 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five SiO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.15 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.37 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three InO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6(SCl)7 by Materials Project

Cs3Re6(SCl)7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.59 Å) and one longer (3.79 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.60–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six Cl1- atoms. The Cs–S bond length is 3.78 Å. There are a spread of Cs–Cl bond distances ranging from 3.56–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to five S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.16 Å. There are a spread of Cs–Cl bond distances ranging from 3.61–4.10 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.45 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.43 Å. In the fourth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the sixth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.37 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.56 Å) Re–Cl bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impact of Mg Substitution on the Structure, Stability, and Properties of the Na 2 Fe 2 F 7 Weberite Cathode

Of the few weberite-type Na-ion cathodes explored to date, Na 2 Fe 2 F 7 exhibits the best performance, with capacities up to 184 mAh/g and energy densities up to 550 Wh/kg reported for this material. However, the development of robust structure–property relationships for this material is complicated by its tendency to form as a mixture of metastable polymorphs, and transform to a lower-energy Na y FeF 3 perovskite compound during electrochemical cycling. Our first-principles-guided exploration of Fe-based weberite solid solutions with redox-inactive Mg 2+ and Al 3+ predicts an enhanced thermodynamic stability of Na 2 Mg x Fe 2–x F 7 as the Mg content is increased, and the x = 0.125 composition is selected for further exploration. We demonstrate that the monoclinic polymorph (space group C2/c) of Na 2 Fe 2 F 7 (Mg0) and of a new Mg-substituted weberite composition, Na 2 Mg 0.125 Fe 1.875 F 7 (Mg0.125), can be isolated using an optimized synthesis protocol. The impact of Mg substitution on the stability of the weberite phase during electrochemical cycling, and on the extent and rate of Na (de)intercalation, is examined. Irrespective of the Mg content, we find that the weberite phase is retained when cycling over a narrow voltage window (2.8–4.0 V vs Na/Na+). Over a wider voltage range (1.9–4.0 V), Mg0 shows steady capacity fade due to its transformation to the NayFeF3 perovskite phase, while Mg0.125 displays more reversible cycling and a reduced phase transformation. Yet, Mg incorporation also leads to kinetically limited Na extraction and a reduced overall capacity. These findings highlight the need for the continued compositional optimization of weberite cathodes to improve their structural stability while maximizing their energy density.

25 ENERGY STORAGE↗
DOE OSTI2020

Structure of the Polymer Backbones in polyMOF Materials

The molecular connectivity of polymer–metal–organic framework (polyMOF) hybrid materials was investigated using density functional theory calculations and solid-state NMR spectroscopy. The architectural constraints that dictate the formation of polyMOFs were assessed by examining poly(1,4-benzenedicarboxylic acid) (pbdc) polymers in two archetypical MOF lattices (UiO-66 and IRMOF-1). Modeling of the polyMOFs showed that in the IRMOF-1-type lattice, six, seven, and eight methylene (–CH 2 –) groups between 1,4-benzenedicarboxylate (terephthalate, bdc 2– ) units can be accommodated without significant distortions, while in the UiO-66-type lattice, an optimal spacing of seven methylene groups between bdc 2– units is needed to minimize strain. Solid-state NMR supports these predictions and reveals pronounced spectral differences for the same polymer in the two polyMOF lattices. With seven methylene groups, polyUiO-66-7a shows 7 ± 3% of uncoordinated terephthalate linkers, while these are undetectable (<4%) in the corresponding polyIRMOF-1-7a. Additionally, NMR-detected backbone mobility is significantly higher in the polyIRMOF-1-7a than in the corresponding polyUiO-66-7a, again indicative of taut chains in the latter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The solution structures and relative stability constants of lanthanide–EDTA complexes predicted from computation

Ligand selectivity to specific lanthanide (Ln) ions is key to the separation of rare earth elements from each other. Ligand selectivity can be quantified with relative stability constants (measured experimentally) or relative binding energies (calculated computationally). The relative stability constants of EDTA (ethylenediaminetetraacetic acid) with La 3+ , Eu 3+ , Gd 3+ , and Lu 3+ were predicted from relative binding energies, which were quantified using electronic structure calculations with relativistic effects and based on the molecular structures of Ln–EDTA complexes in solution from density functional theory molecular dynamics simulations. The protonation state of an EDTA amine group was varied to study pH ~7 and ~11 conditions. Further, simulations at 25 °C and 90 °C were performed to elucidate how structures of Ln–EDTA complexes varying with temperature are related to complex stabilities at different pH conditions. Relative stability trends are predicted from computation for varying Ln 3+ ions (La, Eu, Gd, Lu) with a single ligand (EDTA at pH ~11), as well as for a single Ln 3+ ion (La) with varying ligands (EDTA at pH ~7 and ~11). Changing the protonation state of an EDTA amine site significantly changes the solution structure of the Ln–EDTA complex resulting in a reduction of the complex stability. As a result, increased Ln–ligand complex stability is correlated to reduced structural variations in solution upon an increase in temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on LiCa9Co(PO4)7 by Materials Project

LiCa9Co(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.26 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Co–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B12H26O7 by Materials Project

Li2(H2O)7(BH)12 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and four Li2(H2O)7 clusters. In each Li2(H2O)7 cluster, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent H+0.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H+0.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H+0.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8(BCl)7 by Materials Project

Pr8(BCl)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.61–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.26 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.62–3.00 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.26 Å. In the third Pr+3.50+ site, Pr+3.50+ is bonded to one B3- and five Cl1- atoms to form distorted PrBCl5 pentagonal pyramids that share corners with two BPr4B3 pentagonal bipyramids and an edgeedge with one PrBCl5 pentagonal pyramid. The Pr–B bond length is 2.66 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fourth Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to one B3- and five Cl1- atoms. The Pr–B bond length is 2.49 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fifth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.94 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.28 Å. In the sixth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to six B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.71–2.74 Å. There are one shorter (2.97 Å) and two longer (3.06 Å) Pr–Cl bond lengths. In the seventh Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to eight B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.70–3.06 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Pr–Cl bond lengths. In the eighth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.35 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 5-coordinate geometry to six Pr+3.50+ and three B3- atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Pr+3.50+ and three B3- atoms. There is one shorter (1.68 Å) and one longer (1.90 Å) B–B bond length. In the third B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There is one shorter (1.64 Å) and one longer (1.74 Å) B–B bond length. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to five Pr+3.50+ and two B3- atoms. The B–B bond length is 1.74 Å. In the fifth B3- site, B3- is bonded to five Pr+3.50+ and one B3- atom to form edge-sharing BPr5B octahedra. The B–B bond length is 1.74 Å. In the sixth B3- site, B3- is bonded in a 3-coordinate geometry to six Pr+3.50+ and three B3- atoms. In the seventh B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SBr)7 by Materials Project

Re3(SBr)7 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SBr)7 clusters. Re7+ is bonded to five S2- and two Br1- atoms to form distorted face-sharing ReS5Br2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–Br bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+, one S2-, and one Br1- atom. The S–Br bond length is 2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Ag(PO4)7 by Materials Project

AgCa10(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.02 Å. Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.47 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charge completeness and the massless charge lattice in F-theory models of supergravity

We prove that, for every 6D supergravity theory that has an F-theory description, the property of charge completeness for the connected component of the gauge group (meaning that all charges in the corresponding charge lattice are realized by massive or massless states in the theory) is equivalent to a standard assumption made in F-theory for how geometry encodes the global gauge theory by means of the Mordell-Weil group of the elliptic fibration. This result also holds in 4D F-theory constructions for the parts of the gauge group that come from sections and from 7-branes. We find that in many 6D F-theory models the full charge lattice of the theory is generated by massless charged states; this occurs for each gauge factor where the associated anomaly coefficient satisfies a simple positivity condition. We describe many of the cases where this massless charge sufficiency condition holds, as well as exceptions where the positivity condition fails, and analyze the related global structure of the gauge group and associated Mordell-Weil torsion in explicit F-theory models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Syntheses and crystal structures of four new d 0 transition metal tellurites

Four new d 0 transition metal tellurites, namely InVTeO 6 (1), β-InVTe 2 O 8 (2), FeVTe 2 O 8 (3), and Fe 2 MoTe 2 O 10 (4), were synthesized under hydrothermal conditions, and their crystal structures were determined using single-crystal X-ray diffraction. Compound 1 crystallizes in the noncentrosymmetric space group P2 1 2 1 2 1 (No. 19), with unit cell parameters of a = 5.0759(2) Å, b = 8.5030(3) Å, c = 11.6376(5) Å, V = 502.28(3) Å 3 , and Z = 4, while the other three compounds crystallize in centrosymmetric structures, with space group Cmca and unit cell parameters of a = 7.0633(7) Å, b = 8.962(1) Å, c = 20.162(2) Å, V = 1276.3(2) Å 3 , and Z = 8 for compound 2, space group P2 1 /n and unit cell parameters of a = 7.8901(2) Å, b = 4.9617(1) Å, c = 16.4290(3) Å, β = 93.6198(8)°, V = 641.88(2) Å 3 , and Z = 4 for compound 3, and space group Pnma and unit cell parameters of a = 8.7878(2) Å, b = 6.1327(2) Å, c = 15.2423(4) Å, V = 821.45(4) Å 3 , and Z = 4 for compound 4. Compound 3 adopts a two-dimensional (2D) sheet structure composed of FeO 6 octahedra, VO 4 tetrahedra, and TeO 4 polyhedra. The other three compounds exhibit three-dimensional (3D) framework structures: Compound 1 is built from InO 6 octahedra, VO 4 tetrahedra, TeO 4 polyhedra; Compound 2 consists of InO 6 octahedra, VO 5 square pyramids, and TeO 3 polyhedra; and Compound 4 is composed of FeO 6 octahedra, MoO 6 octahedra, and TeO 3 polyhedra. The band structures, density of states, and electron localization functions of all four compounds were calculated. The vibrational spectra were examined for compounds 1, 2, and 4. Furthermore, powder X-ray diffraction, element analysis, and thermogravimetric analysis were conducted for compound 4.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Nd4AlSi5(NO)7 by Materials Project

Nd4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted pentagonal planar geometry to three N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.22–2.50 Å. There are one shorter (2.29 Å) and one longer (2.58 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.45–2.72 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.36–2.79 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.28–2.87 Å. There are one shorter (2.53 Å) and one longer (2.60 Å) Nd–O bond lengths. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.38–2.47 Å. There are one shorter (2.55 Å) and one longer (2.91 Å) Nd–O bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.55–2.70 Å. There are one shorter (2.37 Å) and one longer (2.46 Å) Nd–O bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are one shorter (2.35 Å) and two longer (2.50 Å) Nd–N bond lengths. There are one shorter (2.40 Å) and one longer (2.42 Å) Nd–O bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to six N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–3.06 Å. There are one shorter (2.33 Å) and one longer (2.90 Å) Nd–O bond lengths. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.86 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.44–2.86 Å. There are one shorter (2.31 Å) and one longer (2.43 Å) Nd–O bond lengths. In the twelfth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.42–2.80 Å. The Nd–O bond length is 2.51 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.93 Å) and one longer (1.95 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.80–2.08 Å. In the second Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to one N3- and three O2- atoms. The Al–N bond length is 2.00 Å. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.93 Å) and one longer (1.94 Å) Al–N bond length. The Al–O bond length is 1.77 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.78 Å. There is one shorter (1.67 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.72–1.77 Å. In the third Si4+ site, Si4+ is bonded to one N3- and five O2- atoms to form edge-sharing SiNO5 octahedra. The Si–N bond length is 1.87 Å. There are a spread of Si–O bond distances ranging from 1.76–1.86 Å. In the fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.74 Å) and one longer (1.80 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.82 Å) and one longer (1.89 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.71 Å) and one longer (1.93 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the seventh Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The Si–N bond length is 1.83 Å. The Si–O bond length is 1.71 Å. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.73 Å. There is one shorter (1.63 Å) and one longer (1.71 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.74 Å. There is one shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and an edgeedge with one SiNO5 octahedra. There is one shorter (1.77 Å) and one longer (1.85 Å) Si–N bond length. Both Si–O bond lengths are 1.76 Å. In the thirteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.76 Å. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.70 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Si–N bond distances ranging from 1.81–1.88 Å. There are a spread of Si–O bond distances ranging from 1.72–2.43 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Nd3+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Nd3+, two N3-, and one O2- atom. Both N–N bond lengths are 1.48 Å. The N–O bond length is 2.72 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two Nd3+ and one Si4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.55 Å. In the seventeenth N3- site, N3- is bonded in a distorted water-like geometry to one Nd3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the nineteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Al3+, and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Label-Free Profiling of up to 200 Single-Cell Proteomes per Day Using a Dual-Column Nanoflow Liquid Chromatography Platform

Single-cell proteomics (SCP) has great potential to advance biomedical research and personalized medicine. The sensitivity of such measurements increases with low-flow separations (<100 nL/min) due to improved ionization efficiency, but the time required for sample loading, column washing, and regeneration in these systems can lead to low measurement throughput and inefficient utilization of the mass spectrometer. Herein, we developed a two-column liquid chromatography (LC) system that dramatically increases the throughput of label-free SCP using two parallel subsystems to multiplex sample loading, online desalting, analysis, and column regeneration. The integration of MS1-based feature matching increased proteome coverage when short LC gradients were used. The high-throughput LC system was reproducible between the columns, with a 4% difference in median peptide abundance and a median CV of 18% across 100 replicate analyses of a single-cell-sized peptide standard. An average of 621, 774, 952, and 1622 protein groups were identified with total analysis times of 7, 10, 15, and 30 min, corresponding to a measurement throughput of 206, 144, 96, and 48 samples per day, respectively. When applied to single HeLa cells, we identified nearly 1000 protein groups per cell using 30 min cycles and 660 protein groups per cell for 15 min cycles. Finally, we explored the possibility of measuring cancer therapeutic targets with a pilot study comparing the K562 and Jurkat leukemia cell lines. This work demonstrates the feasibility of high-throughput label-free single-cell proteomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Crystal structure of elvitegravir Form II, C 23 H 23 ClFNO 5

The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P2 1 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å 3 , and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H∙∙∙O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H∙∙∙O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tunable Crosslinked Ether Polymer Network Electrolytes for High‐Performance All‐Solid‐State Sodium Batteries

All-solid-state batteries (ASSBs) are critical for achieving high energy density and enhanced safety. Solid polymer electrolytes (SPEs) offer key advantages over other electrolytes, including improved safety, flexibility, and interfacial contact. Among the SPEs, ether-based polymers are widely studied due to their ease of processing and high ionic conductivity (σi) in the amorphous state. In this work, the introduction of poly(ethylene glycol) methyl ether methacrylate (PEGMEMA) into an SPE matrix composed of poly(ethylene glycol) diacrylate (PEGDA), poly(ethylene glycol) (PEG2k), and sodium bis(fluorosulfonyl)imide (NaFSI) salt is investigated to facilitate the formation of amorphous, high σ i SPEs through end-group engineering and polymer ratio optimization. PEGMEMA enhances structural integrity via crosslinking with PEGDA through its methacrylate group, while its methyl end group aids ion conduction. A 2:1:7 ratio of PEGDA:PEGMEMA:PEG2k exhibits a σi of 1.16 x 10 -4 S cm -1 and oxidative stability up to 4.4 V at 60 °C. A solid-state cell incorporating this SPE, a Na 2/3 Ni 1/3 Mn 2/3 O 2 (NM12) cathode, and a sodium-metal anode demonstrates excellent cycling stability, retaining over 80 % of its initial capacity for 150 cycles at 60 °C. The findings highlight the potential of end-group engineering in improving the electrochemical performance of SPEs.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on CaH14I10O7 by Materials Project

Ca(H2O)7(I)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty hydriodic acid molecules and two Ca(H2O)7 clusters. In each Ca(H2O)7 cluster, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.45 Å. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa10(PO4)7 by Materials Project

CsCa10(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.28 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.32 Å) and three longer (2.34 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.98 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Ca2+, and one P5+ atom.

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