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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spectral induced polarization monitoring of induced calcite precipitation in subsurface sediments

Co-precipitation of contaminants within the crystalline structure of calcite is a promising natural attenuation or remedial technology being considered at contaminated sites. We explore the sensitivity of the spectral induced polarization (SIP) method to induced calcite precipitation in natural sediments as a path forward to non-invasively monitor these sites. We performed time-lapse column experiments using phased (I-IV) injections over 40 days on natural sediments from the Hanford Site (Washington State, USA). In the phased injections, abiotic calcite precipitation was induced and confirmed to have occurred. Previous work in glass beads and homogeneous sand was limited to high frequency detection of calcite, however in this work we observed the development of two polarization mechanisms, one at high frequency (>100 Hz) and one at low frequency (< 100 Hz). Based on the characteristic frequencies from the SIP high and low frequency regimes, characteristic length scales (L) were computed where the adsorption mode of Na+ versus Ca2+ was compared by using diffusion coefficients corresponding to Na+ versus an arithmetically averaged value for Na+ and Ca2+. Using the diffusion coefficient of Na+, the high frequency L was found to correlate well with the size of the calcite crystals. The low frequency L correlated well with the individual natural sediment grain sizes within the columns. During late experimental times (day 36 and 40), the characteristic low frequency in two of the experimental columns shifted to lower frequencies (<0.001 Hz) which may signify SIP sensitivity of the formed calcite with the sediment grains. In field applications, the development of a low frequency polarization length scale to monitor calcite precipitation is promising for field monitoring applications, however further laboratory work needs to be performed to examine the SIP sensitivity of calcite formation in the presence of to natural sediments

calcium carbonate, calcite, precipitation, spectra↗
DOE OSTI2021

Spatial and temporal coevolution of N2 neuraminidase and H1 and H3 hemagglutinin genes of influenza A virus in US swine

Abstract The neuraminidase (NA) and hemagglutinin (HA) are essential surface glycoproteins of influenza A virus (IAV). In this study, the evolution of subtype N2 NA paired with H1 and H3 subtype HA in swine was evaluated to understand if the genetic diversity of HA and NA were linked. Using time-scaled Bayesian phylodynamic analyses, the relationships of paired swine N2 with H1 or H3 from 2009 to 2018 were evaluated. These data demonstrated increased relative genetic diversity within the major N2 clades circulating in swine in the USA (N2.1998 between 2014 and 2017 and N2.2002 between 2010 and 2016). Preferential pairing was observed among specific NA and HA genetic clades. Gene reassortment between cocirculating influenza A strains resulted in novel pairings that persisted. The changes in genetic diversity in the NA gene were quantified using Bayesian phylodynamic analyses, and increases in diversity were observed subsequent to novel NA–HA reassortment events. The rate of evolution among NA–N2 clades and HA–H1 and HA–H3 clades were similar. Bayesian phylodynamic analyses demonstrated strong spatial patterns in N2 genetic diversity, but frequent interstate movement of rare N2 clades provided opportunity for reassortment and emergence of new N2–HA pairings. The frequent regional movement of pigs and their influenza viruses is an explanation for the documented patterns of reassortment and subsequent changes in gene diversity. The reassortment and evolution of NA and linked HA evolution may result in antigenic drift of both major surface glycoproteins, reducing vaccine efficacy, with subsequent impact on animal health.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Machinable, high‐conductivity NaSICON through mitigation of humidity effects during solid‐state synthesis

The Na + super ion conductor (NaSICON, Na 1+x Zr 2 Si x P 3-x O 12 ) is a solid electrolyte well-known for fast, selective Na + transport at low temperatures, uniquely enabling sodium-based batteries. Producing high-quality NaSICON from solid-state methods, especially when cost-effective, potentially hygroscopic precursors are used, is not trivial. To understand and eliminate the influence of humidity during processing, a scheme was developed to reproducibly yield a high Na + conductivity (3.75 mS/cm at 25°C, 81.7 mS/cm at 150°C), high density (97%), and machinable NaSICON without the use of binders, sintering aids, or dopants. Controlled humidity studies over 20%–50% RH coupled with thermal, structural, and electrical analysis reveal that calcination temperatures < 1000°C leave NaSICON processing susceptible to water absorption at > 20% RH due to the presence of hygroscopic Na 3 PO 4 and Na 2 CO 3 during shaping, pressing, and sintering. Water absorption results in NaSICON with lower densities, machinability, and Na+ conductivity, due to impaired intergranular Na+ transport. At the other extreme, fully converting precursor to the NaSICON phase at 1230°C before pressing and sintering leads to poor conductivity and density. By calcining at 1000°C, excellent quality NaSICON may be produced under a range of laboratory environments, enabling low-cost production of high-conductivity, machinable NaSICON necessary the ever-growing energy storage market.

NaSICON↗
DOE OSTI2020

Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries

Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na 3 Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating electronic structure of Na 3 Bi and other topological materials. In particular, the strongly-constrained-and-appropriately-normed (SCAN) meta-generalized-gradient-approximation (meta-GGA) has shown significant improvement over the widely used generalized-gradient-approximation (GGA) scheme in capturing energetic, structural, and electronic properties of many classes of materials. Here, we discuss the electronic structure of Na 3 Bi within the SCAN framework and show that the resulting Fermi velocities and s-band shift around the Γ point are in better agreement with experiments than the corresponding GGA predictions. SCAN yields a purely spin-orbit-coupling (SOC) driven Dirac semimetal state in Na 3 Bi in contrast with the earlier GGA results. Our analysis reveals the presence of a topological phase transition from the Dirac semimetal to a trivial band insulator phase in Na 3 Bi x Sb 1-x alloys as the strength of the SOC varies with Sb content, and gives insight into the role of the SOC in modulating conduction properties of Na 3 Bi.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Heterogeneous Solid Electrolyte Interphase Interactions Dictate Interface Instability in Sodium Metal Electrodes

Sodium (Na) metal batteries have attracted recent attention due to their low cost and high abundance of Na. However, the advancement of Na metal batteries is impeded due to key challenges such as dendrite growth, solid electrolyte interphase (SEI) fracture, and low Coulombic efficiency. This study examines the coupled electro‐chemo‐mechanical interactions governing the electrodeposition stability and morphological evolution at the Na/electrolyte interface. The SEI heterogeneities influence transport and reaction kinetics leading to the formation of current and stress hotspots during Na plating. Further, it is demonstrated that the heterogeneity‐induced Na metal evolution and its influence on the stress distribution critically affect the mechanical overpotential, contributing to a faster SEI failure. The analysis reveals three distinct failure mechanisms—mechanical, transport, and kinetic—that govern the onset of instabilities at the interface. Finally, a comprehensive comparative study of SEI failure in Na and lithium (Li) metal anodes illustrates that the electrochemical and mechanical characteristics of the SEI are crucial in tailoring the anode morphology and interface stability. This work delineates mechanistic stability regimes cognizant of the SEI attributes and underlying failure modes and offers important guidelines for the design of artificial SEI layers for stable Na metal electrodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Na2PO3F by Materials Project

Na2PO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.02 Å. The Na–F bond length is 2.32 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. The Na–F bond length is 2.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. The Na–F bond length is 2.68 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO3F tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Mo(NO)2 by Materials Project

Na4Mo(NO)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaN4O square pyramids, corners with four equivalent NaN2O2 tetrahedra, corners with four equivalent MoN2O2 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the second Na1+ site, Na1+ is bonded to four N3- and one O2- atom to form distorted NaN4O square pyramids that share corners with three equivalent NaN4O square pyramids, a cornercorner with one MoN2O2 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaN4O square pyramids, an edgeedge with one NaN2O2 tetrahedra, and edges with two equivalent MoN2O2 tetrahedra. There are a spread of Na–N bond distances ranging from 2.48–2.68 Å. The Na–O bond length is 2.48 Å. In the third Na1+ site, Na1+ is bonded to four N3- and one O2- atom to form distorted NaN4O square pyramids that share corners with three equivalent NaN4O square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent MoN2O2 tetrahedra, edges with five NaN4O square pyramids, an edgeedge with one MoN2O2 tetrahedra, and edges with two equivalent NaN2O2 tetrahedra. There are a spread of Na–N bond distances ranging from 2.46–2.54 Å. The Na–O bond length is 2.78 Å. In the fourth Na1+ site, Na1+ is bonded to two N3- and two O2- atoms to form distorted NaN2O2 tetrahedra that share corners with four NaN4O square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent MoN2O2 tetrahedra, and edges with three NaN4O square pyramids. There are one shorter (2.42 Å) and one longer (2.43 Å) Na–N bond lengths. There are one shorter (2.35 Å) and one longer (2.40 Å) Na–O bond lengths. Mo6+ is bonded to two N3- and two O2- atoms to form MoN2O2 tetrahedra that share corners with four NaN4O square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaN4O square pyramids. Both Mo–N bond lengths are 1.82 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Mo–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Mo6+ atom to form distorted NNa5Mo octahedra that share corners with two equivalent ONa3Mo tetrahedra and edges with two equivalent NNa5Mo octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted ONa3Mo tetrahedra that share corners with two equivalent NNa5Mo octahedra and an edgeedge with one ONa3Mo tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4W(NO)2 by Materials Project

Na4W(NO)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaN4O square pyramids, corners with four equivalent NaN2O2 tetrahedra, corners with four equivalent WN2O2 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the second Na1+ site, Na1+ is bonded to four N3- and one O2- atom to form distorted NaN4O square pyramids that share corners with three equivalent NaN4O square pyramids, a cornercorner with one WN2O2 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaN4O square pyramids, an edgeedge with one NaN2O2 tetrahedra, and edges with two equivalent WN2O2 tetrahedra. There are a spread of Na–N bond distances ranging from 2.48–2.68 Å. The Na–O bond length is 2.53 Å. In the third Na1+ site, Na1+ is bonded to four N3- and one O2- atom to form distorted NaN4O square pyramids that share corners with three equivalent NaN4O square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent WN2O2 tetrahedra, edges with five NaN4O square pyramids, an edgeedge with one WN2O2 tetrahedra, and edges with two equivalent NaN2O2 tetrahedra. There are a spread of Na–N bond distances ranging from 2.46–2.54 Å. The Na–O bond length is 2.91 Å. In the fourth Na1+ site, Na1+ is bonded to two N3- and two O2- atoms to form NaN2O2 tetrahedra that share corners with four NaN4O square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent WN2O2 tetrahedra, and edges with three NaN4O square pyramids. Both Na–N bond lengths are 2.41 Å. There are one shorter (2.37 Å) and one longer (2.40 Å) Na–O bond lengths. W6+ is bonded to two N3- and two O2- atoms to form WN2O2 tetrahedra that share corners with four NaN4O square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaN4O square pyramids. Both W–N bond lengths are 1.85 Å. Both W–O bond lengths are 1.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one W6+ atom to form distorted NNa5W octahedra that share corners with two equivalent NNa5W octahedra, corners with two equivalent ONa3W tetrahedra, and edges with six NNa5W octahedra. The corner-sharing octahedra tilt angles range from 19–38°. In the second N3- site, N3- is bonded to five Na1+ and one W6+ atom to form distorted NNa5W octahedra that share corners with two equivalent NNa5W octahedra, corners with two equivalent ONa3W tetrahedra, and edges with six NNa5W octahedra. The corner-sharing octahedra tilt angles range from 19–38°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one W6+ atom to form distorted ONa3W tetrahedra that share corners with four NNa5W octahedra and an edgeedge with one ONa3W tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi5Sn4 by Materials Project

NaLi5Sn4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to seven Li and three equivalent Sn atoms. There are a spread of Na–Li bond distances ranging from 2.90–3.19 Å. All Na–Sn bond lengths are 3.22 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.72 Å. There are one shorter (2.85 Å) and three longer (3.02 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 3.10 Å. In the third Li site, Li is bonded to one Na and four Sn atoms to form distorted corner-sharing LiNaSn4 tetrahedra. There are three shorter (2.98 Å) and one longer (3.09 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.63 Å. There are one shorter (2.79 Å) and three longer (3.04 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 3-coordinate geometry to one Li and six Sn atoms. There are three shorter (3.12 Å) and three longer (3.29 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.84 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li and four Sn atoms. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cu2S3 by Materials Project

Na4Cu2S3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.74 Å. In the second Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.89 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.85 Å) Na–S bond lengths. In the fifth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) Na–S bond lengths. In the sixth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.84 Å. In the seventh Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.84 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Cu1+ atoms to form SNa4Cu2 octahedra that share corners with four equivalent SNa4Cu2 octahedra, corners with three equivalent SNa6Cu pentagonal bipyramids, and an edgeedge with one SNa6Cu pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 59–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the third S2- site, S2- is bonded to six Na1+ and one Cu1+ atom to form distorted SNa6Cu pentagonal bipyramids that share corners with three equivalent SNa4Cu2 octahedra, a cornercorner with one SNa6Cu pentagonal bipyramid, an edgeedge with one SNa4Cu2 octahedra, and edges with three equivalent SNa6Cu pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14Al4O13 by Materials Project

Na14Al4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.68 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PH16(SO2)4 by Materials Project

Na3PH16(SO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3PH16(SO2)4 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to two equivalent S2- and four O2- atoms. Both Na–S bond lengths are 3.12 Å. There are two shorter (2.35 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to two equivalent S2- and four O2- atoms to form distorted NaS2O4 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent NaO6 octahedra. Both Na–S bond lengths are 2.89 Å. There are two shorter (2.37 Å) and two longer (2.43 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 3.17 Å. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.49 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one NaS2O4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Na1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7In3Se8 by Materials Project

Na7In3Se8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with six NaSe6 octahedra, edges with three InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Na–Se bond distances ranging from 2.88–3.54 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, corners with two equivalent NaSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with six NaSe6 octahedra, edges with three InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Na–Se bond distances ranging from 2.88–3.65 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, corners with two equivalent NaSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with six NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with two InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Na–Se bond distances ranging from 2.93–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with seven NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with six NaSe6 octahedra, an edgeedge with one InSe4 tetrahedra, edges with two equivalent NaSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Na–Se bond distances ranging from 2.96–3.49 Å. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with ten NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with three InSe4 tetrahedra, edges with two NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with three InSe4 tetrahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Na–Se bond distances ranging from 2.89–3.27 Å. In the sixth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with ten NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with three InSe4 tetrahedra, edges with two NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with three InSe4 tetrahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Na–Se bond distances ranging from 2.90–3.38 Å. In the seventh Na1+ site, Na1+ is bonded to four Se2- atoms to form NaSe4 tetrahedra that share corners with eight NaSe6 octahedra, corners with two InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–77°. There are a spread of Na–Se bond distances ranging from 2.89–2.94 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, corners with two InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one NaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, a cornercorner with one InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, a cornercorner with one InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent In3+ atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one SeNa5In pentagonal pyramid and edges with three SeNa4In2 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded to four Na1+ and two equivalent In3+ atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one SeNa5In pentagonal pyramid and edges with three SeNa4In2 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SeNa5In pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7Pb2O7 by Materials Project

KNa7Pb2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent PbO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with three equivalent KO6 octahedra, edges with two equivalent PbO4 tetrahedra, and edges with four NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. There are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one PbO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with three equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent KO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with three equivalent KO6 octahedra, and an edgeedge with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–87°. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with three equivalent PbO4 tetrahedra, corners with five NaO4 trigonal pyramids, an edgeedge with one KO6 octahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one PbO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, and edges with three NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent PbO4 tetrahedra, corners with four NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.23 Å. In the second Pb3+ site, Pb3+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with seven NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 35–79°. There are two shorter (2.11 Å) and two longer (2.12 Å) Pb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Pb3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Pb3+ atom to form a mixture of corner, edge, and face-sharing ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the third O2- site, O2- is bonded to three equivalent K1+, two equivalent Na1+, and one Pb3+ atom to form a mixture of distorted corner and edge-sharing OK3Na2Pb octahedra. The corner-sharing octahedra tilt angles range from 7–70°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Pb3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Pb3+ atom to form distorted ONa5Pb octahedra that share corners with four OK3Na2Pb octahedra, edges with three ONa5Pb octahedra, and a faceface with one ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–70°. In the sixth O2- site, O2- is bonded to five Na1+ and one Pb3+ atom to form a mixture of corner and edge-sharing ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–63°. In the seventh O2- site, O2- is bonded to five Na1+ and one Pb3+ atom to form a mixture of corner and edge-sharing ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.25–3.01 Å. There are one shorter (2.95 Å) and one longer (3.27 Å) Na–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.64 Å. Cl is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SrFe by Materials Project

Na2SrFe is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to four Sr and four Fe atoms. All Na–Sr bond lengths are 3.31 Å. All Na–Fe bond lengths are 3.31 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Na and six Fe atoms. There are two shorter (3.81 Å) and four longer (3.83 Å) Sr–Fe bond lengths. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Na and six Fe atoms. There are two shorter (3.81 Å) and four longer (3.83 Å) Sr–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six Sr atoms. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Lu(SiO3)4 by Materials Project

Na5Lu(SiO3)4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.90 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.48 Å) and three longer (2.55 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the seventh Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.24 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one LuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO6 octahedra, corners with two NaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded to two Na1+, one Lu3+, and one Si4+ atom to form distorted corner-sharing ONa2LuSi tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Lu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ti16O32 by Materials Project

Na7Ti16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.16 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. There are sixteen inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the eleventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.03 Å) Ti–O bond lengths. In the twelfth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the thirteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the fourteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗