Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Na”

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

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

At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Au by Materials Project

Na3Au is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Au atoms. All Na–Au bond lengths are 3.68 Å. Au is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn by Materials Project

Na3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Zn atoms to form distorted NaNa8Zn4 cuboctahedra that share corners with twelve equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with ten equivalent NaNa8Zn4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Zn bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Zn atoms. All Na–Zn bond lengths are 3.41 Å. Zn is bonded to twelve Na atoms to form ZnNa12 cuboctahedra that share corners with four equivalent ZnNa12 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zn4 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with eight equivalent NaNa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11B21(BrO18)2 by Materials Project

Na11B21(O18Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. The Na–Br bond length is 3.46 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.28–3.17 Å. The Na–Br bond length is 3.32 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are one shorter (2.94 Å) and one longer (3.26 Å) Na–Br bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.94 Å. The Na–Br bond length is 2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. The Na–Br bond length is 3.13 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.35 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to three Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. Br1- is bonded in a 7-coordinate geometry to seven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ce by Materials Project

Na3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ce atoms. All Na–Na bond lengths are 3.68 Å. All Na–Ce bond lengths are 3.68 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Ce atoms. All Na–Ce bond lengths are 4.25 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A General Strategy for Batch Development of High-Performance and Cost-Effective Sodium Layered Cathodes

High-performance and low-cost transition metal (TM) layered oxides using earth abundant elements are promising cathodes for Na-ion batteries. However, it is challenging to obtain desired materials because the large Na size, different Na occupations and various layer stacking sequences multiply the complication in determining the structure of a given composition and exacerbate uncertainty to the structure-property correlation. In this work, we use the attainment of desired NaxMnyNiZTM1-y-zO2-based cathode materials as an example to demonstrate a general roadmap for batch development of sodium layered cathodes towards practical applications. A synthesis phase diagram of NaxMnyNi1-yO2 was created for pre-screening and rational selection of the platform material of P2/O3-structured Na0.85Mn0.6Ni0.4O2. Cationic potential was leveraged in elemental substitution to further promote the material structural stability and electrochemical performance. Several cost-effective O3 and P2/O3 hybrid cathode materials have been obtained, all of which demonstrate excellent performance. In particular, the Na0.85Mn0.5Ni0.4Ti0.1O2 delivers a high specific capacity of ~130 mAh/g between 2-4 V and 91% retention after 500 cycles. The work discovers multiple materials as high-performance and cost-effective Na-ion battery cathodes and offers critical guidance to the rational design of future layered cathode materials.

Xiao, Biwei↗
DOE OSTI2021

Synthesis of model sodium sulfide films

We report the direct deposition of model sodium sulfide films by RF magnetron sputtering from Na 2 S and Na 2 S 2 deposition targets. Analytical characterization and electrochemical cycling indicate that the deposited films are amorphous with stoichiometries that correspond to Na 2 S 3 and Na 2 S 2 formed from the Na 2 S and Na 2 S 2 targets, respectively. We propose that the loss of Na in the case of the Na 2 S target is due to preferential sputtering of Na resulting from the higher energy required to break the Na–S bonds in Na 2 S. Here, the development of thin film sodium sulfides opens a new route to understanding their fundamental properties, such as Na + transport, conductivity, and reactivity.

preferential sputtering↗
NASA NTRS2006

Lab-Scale Study of the Calcium Carbonate Dissolution and Deposition by Marine Cyanobacterium Phormidium subcapitatum

Suggestions that calcification in marine organisms changes in response to global variations in seawater chemistry continue to be advanced (Wilkinson, 1979; Degens et al. 1985; Kazmierczak et al. 1986; R. Riding 1992). However, the effect of [Na+] on calcification in marine cyanobacteria has not been discussed in detail although [Na+] fluctuations reflect both temperature and sea-level fluctuations. The goal of these lab-scale studies therefore was to study the effect of environmental pH and [Na+] on CaCO3 deposition and dissolution by marine cyanobacterium Phormidium subcapitatum. Marine cyanobacterium P. subcapitatum has been cultivated in ASN-III medium. [Ca2+] fluctuations were monitored with Ca(2+) probe. Na(+) concentrations were determined by the initial solution chemistry. It was found that the balance between CaCO3 dissolution and precipitation induced by P. subcapitatum grown in neutral ASN III medium is very close to zero. No CaCO3 precipitation induced by cyanobacterial growth occurred. Growth of P. subcapitatum in alkaline ASN III medium, however, was accompanied by significant oscillations in free Ca(2+) concentration within a Na(+) concentration range of 50-400 mM. Calcium carbonate precipitation occurred during the log phase of P. subcapitatum growth while carbonate dissolution was typical for the stationary phase of P. subcapitatum growth. The highest CaCO3 deposition was observed in the range of Na(+) concentrations between 200-400 mM. Alkaline pH also induced the clamping of P. subcapitatum filaments, which appeared to have a strong affinity to envelop particles of chemically deposited CaCO3 followed by enlargement of those particles size. EDS analysis revealed the presence of Mg-rich carbonate (or magnesium calcite) in the solution containing 10-100 mM Na(+); calcite in the solution containing 200 mM Na(+); and aragonite in the solution containing with 400 mM Na(+). Typical present-day seawater contains xxmM Na(+). Early (Archean) seawater was likely less saline. The division of marine cyanobacterium P. subcapitatum is associated with periodic deposition and dissolution of CaCO3, the rhythms and intensity of which are dependent on concentrations of both OH(-) and Na(+). Thus, the role of present-day marine cyanobacteria in the global carbonate cycle might be reduced to aggregation and recrystallization of available CaCO3 particles in marine water rather than long-term precipitation and accumulation of CaCO3 deposits. For lower Na(+) concentrations, precipitation of carbonates by cyanobacteria would be even less significant. These results suggest that the lack of calcified cyanobacteria in stromatalite-bearing Precambrian sequences can be explained not only by high dissolved inorganic carbon concentrations but also by lower salinity, as well as possible lower pH compared to present-day oceans.

Karakis, S. G.↗
DOE OSTI2020

Materials Data on Na3Hg2 by Materials Project

Na3Hg2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six equivalent Hg atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Na–Hg bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Na–Hg bond lengths are 3.40 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six equivalent Hg atoms. There are two shorter (3.19 Å) and four longer (3.34 Å) Na–Hg bond lengths. Hg is bonded in a 10-coordinate geometry to eight Na and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Hg by Materials Project

Na3Hg is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. There are six shorter (3.35 Å) and two longer (3.38 Å) Na–Na bond lengths. In the second Na site, Na is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Hg4 tetrahedra. There are one shorter (3.29 Å) and three longer (3.38 Å) Na–Hg bond lengths. Hg is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Ti10O21 by Materials Project

Na11Ti10O21 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–O bond distances ranging from 2.36–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with five NaO6 octahedra, and edges with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Na–O bond distances ranging from 2.24–2.27 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–O bond distances ranging from 2.35–2.38 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.27–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. There are eleven inequivalent Ti+3.10+ sites. In the first Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 2.24–2.43 Å. In the second Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the fifth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the sixth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the seventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the eighth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the ninth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 2.02–2.17 Å. In the tenth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 2.05–2.12 Å. In the eleventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the seventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the nineteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the twenty-first O2- site, O2- is bonded to three Na1+ and three Ti+3.1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al17Si11B7(H3O31)2 by Materials Project

Na2Al17B7Si11(H3O31)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.86 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.98 Å. There are seventeen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.10 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.09 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.06 Å. In the tenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.43 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.07 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the fifteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.40 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are sixty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to two Al and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Na, one B, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Al and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TiP2O9F by Materials Project

Na5TiP2O9F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 45–79°. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. The Na–F bond length is 2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal bipyramids that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with four PO4 tetrahedra, and edges with three NaO5F octahedra. The corner-sharing octahedra tilt angles range from 8–84°. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. The Na–F bond length is 2.41 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 2.33–2.75 Å. The Na–F bond length is 2.38 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO5F octahedra, corners with two equivalent TiO5F octahedra, corners with four PO4 tetrahedra, edges with two equivalent NaO5F octahedra, and edges with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one TiO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.36 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.42 Å) and two longer (2.66 Å) Na–O bond lengths. Both Na–F bond lengths are 2.29 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with three NaO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, and faces with two NaO5F octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. The Ti–F bond length is 2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–65°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted ONa3P tetrahedra that share corners with three equivalent FNa5Ti octahedra. The corner-sharing octahedra tilt angles range from 6–69°. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom. F1- is bonded to five Na1+ and one Ti4+ atom to form distorted FNa5Ti octahedra that share a cornercorner with one FNa5Ti octahedra and corners with three equivalent ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO2 by Materials Project

NaClO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaClO2 sheet oriented in the (1, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TiP2O9 by Materials Project

Na4TiO(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are eleven 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 2.36–2.79 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.01 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 2.22–2.50 Å. In the fifth 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 2.31–2.49 Å. In the sixth 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 2.35–2.64 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.53 Å. In the eighth 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 2.37–2.59 Å. In the ninth 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 2.26–2.71 Å. In the tenth 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 2.23–2.62 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There is two shorter (1.91 Å) and four longer (2.01 Å) Ti–O bond length. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted corner-sharing ONa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Ti20O40 by Materials Project

Na11Ti20O40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven 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 2.43–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are five shorter (2.44 Å) and one longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.37 Å) and four longer (2.40 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.39 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. There are twenty inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 2.04–2.08 Å. In the thirteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the fifteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.09 Å. In the sixteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. In the seventeenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the eighteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the nineteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. In the twentieth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven 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 2.25–2.68 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 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 2.13–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.46 Å. In the fifth 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 2.15–2.50 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 2.19–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.34 Å. In the eighth 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 2.20–2.63 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.11–2.50 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.73 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeP6(H2O5)6 by Materials Project

Na6P6Te(H2O5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Te–O bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two Na and two equivalent H atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one H, and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH8O7 by Materials Project

NaBH8O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaBH8O7 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗