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DOE OSTI2020

Materials Data on Ca3La5Mn6(CuO12)2 by Materials Project

Ca3La5Mn6(CuO12)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.03 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.94 Å. There are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are four shorter (1.96 Å) and two longer (2.15 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.96–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one La3+, and two Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Mo4WO30 by Materials Project

Sr10WMo4Cu5O30 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.76 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All W–O bond lengths are 1.95 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Mo–O bond lengths are 1.95 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Mo–O bond lengths are 1.95 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one WO6 octahedra and corners with five MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solar parameters in long-baseline accelerator neutrino oscillations

Long-baseline (LBL) accelerator neutrino oscillation experiments, such as NOvA and T2K in the current generation, and DUNE-LBL and HK-LBL in the coming years, will measure the remaining unknown oscillation parameters with excellent precision. These analyses assume external input on the so-called “solar parameters,” θ 12 and $Δm^{2}_{21}$, from solar experiments such as SNO, SK, and Borexino, as well as reactor experiments like KamLAND. Here we investigate their role in long-baseline experiments. We show that, without external input on $Δm^{2}_{21}$ and θ 12 , the sensitivity to detecting and quantifying CP violation is significantly, but not entirely, reduced. Thus long-baseline accelerator experiments can actually determine $Δm^{2}_{21}$ and θ 12 , and thus all six oscillation parameters, without input from any other oscillation experiment. In particular, $Δm^{2}_{21}$ can be determined; thus DUNE-LBL and HK-LBL can measure both the solar and atmospheric mass splittings in their long-baseline analyses alone. While their sensitivities are not competitive with existing constraints, they are very orthogonal probes of solar parameters and provide a key consistency check of a less probed sector of the three-flavor oscillation picture. Furthermore, we also show that the true values of $Δm^{2}_{21}$ and θ 12 play an important role in the sensitivity of other oscillation parameters such as the CP violating phase δ.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The interactivity of sources and dietary levels of resistant starches – impact on growth performance, starch, and nutrient digestibility, digesta oligosaccharides profile, cecal microbial metabolites, and indicators of gut health in broiler chickens

In a 21-d study, 480 Cobb 500 (off-sex) male broiler chicks were used to investigate the effects of feeding different sources and levels of resistant starches (RS) on growth performance, nutrient and energy utilization, and intestinal health in broiler chickens. The birds were allocated to 10 dietary treatments in a 3 × 3 + 1 factorial arrangement. The factors were 3 RS-sources (RSS): banana starch (BS), raw potato starch (RPS), and high-amylose corn starch (HCS); each at 3 levels (RSL) 25, 50, or 100 g/kg plus a corn-soybean meal control diet. Birds and feed were weighed on d 0, 8, and 21. On d 21, samples of jejunal tissue and digesta were collected for chemical analysis. Data were analyzed using the mixed model procedure of JMP with factor levels nested with the control. In the 0 to 21 phase, the birds fed the RPS diets had higher (P = 0.011) FI than those fed HCS or control diets, and FCR was greater (P = 0.030) in birds that received BS diets than in other diets. RSS × RSL was significant (P < 0.05) for total tract nutrient retention, AME, and AMEn on d 21. The starch digestibility was higher (P < 0.001) in birds that received the control diet than in RS diets, and decreased as RS levels increased, except for HCS. The apparent metabolizable energy (AME) and nitrogen-corrected AME (AMEn) were higher (P < 0.001) in birds fed 100 g/kg HCS diet, with both decreasing with increasing levels of BS and RPS, except for HCS. Relative ileal oligosaccharides profile showed significant (P < 0.05) RSS × RSL with a higher relative abundance of Hex(3) (P = 0.01) and Pent(3) (P = 0.001) in HCS diets. In conclusion, RS may influence gut health and growth performance in broiler chickens through modulation of cecal SCFA and nutrient digestion, but these depend largely on the botanical origin and concentrations of individual RS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

The Electromagnetic Characteristics of the Tianlai Cylindrical Pathfinder Array

A great challenge for 21 cm intensity mapping experiments is the strong foreground radiation which is orders of magnitude brighter than the 21 cm signal. Removal of the foreground takes advantage of the fact that its frequency spectrum is smooth while the redshifted 21 cm signal spectrum is stochastic. However, a complication is the non-smoothness of the instrument response. This paper describes the electromagnetic simulation of the Tianlai cylinder array, a pathfinder for 21 cm intensity mapping experiments. Due to the vast scales involved, a direct simulation requires a large amount of computing resources. We have made the simulation practical by using a combination of methods: first simulate a single feed, then an array of feed units, finally with the feed array and a cylindrical reflector together, obtain the response for a single cylinder. We studied its radiation pattern, bandpass response and the effects of mutual coupling between feed units, and compared the results with observation. Many features seen in the measurement result are reproduced well in the simulation, especially the oscillatory features which are associated with the standing waves on the reflector. The mutual coupling between feed units is quantified with S-parameters, which decrease as the distance between the two feeds increases. Based on the simulated S-parameters, we estimate the correlated noise which has been seen in the visibility data, and the results show very good agreement with the data in both magnitude and frequency structures. These results provide useful insights on the problem of 21 cm signal extraction for real instruments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Materials Data on Ca3La5Mn7NiO24 by Materials Project

Ca3La5Mn7NiO24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.79 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.97 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.93 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the fourth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventh Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ni–O bond distances ranging from 2.04–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.57+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.57+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.57+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.57+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.57+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.57+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.57+, and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.57+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.57+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.57+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa9Ti5Cr5O30 by Materials Project

CaLa9Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.84 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent Cr+2.20+ sites. In the first Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the second Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the fourth Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the fifth Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are three shorter (2.01 Å) and three longer (2.03 Å) Cr–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.20+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.20+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4TiMn5(PbO9)2 by Materials Project

La4TiMn5(PbO9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra and faces with four PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with eight PbO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.56–3.12 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with eight PbO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.55–3.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, one Mn+3.20+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16(Ru5O16)3 by Materials Project

Sr16(Ru5O16)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.10 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.11 Å. There are eleven inequivalent Ru+4.27+ sites. In the first Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the second Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.90 Å) and four longer (2.01 Å) Ru–O bond length. In the third Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the fourth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ru–O bond length. In the fifth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ru–O bond distances ranging from 1.88–2.06 Å. In the sixth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the seventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the eighth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. In the ninth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.03 Å. In the tenth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the eleventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There is two shorter (1.91 Å) and four longer (2.02 Å) Ru–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form distorted OSr4Ru2 octahedra that share corners with five OSr4Ru2 octahedra, a cornercorner with one OSr4Ru square pyramid, and edges with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and one Ru+4.27+ atom to form distorted corner-sharing OSr4Ru square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.27+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17U11O42 by Materials Project

Ba17U11O42 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.33 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.26 Å. There are six inequivalent U+4.55+ sites. In the first U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.03 Å) and four longer (2.32 Å) U–O bond lengths. In the second U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.27 Å. In the third U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of U–O bond distances ranging from 2.05–2.35 Å. In the fourth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. In the fifth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of U–O bond distances ranging from 2.05–2.34 Å. In the sixth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of U–O bond distances ranging from 2.08–2.31 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.55+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The H I absorption zoo: JVLA extension to z ~ 0.4

Here, we present an H I 21 cm absorption study of a sample of 26 radio-loud active galactic nuclei (AGN) at 0.25 < z < 0.4 carried out with the Karl G. Jansky Very Large Array. Our aim was to study the rate of incidence of H I in different classes of radio AGN, the morphology and kinematics of the detected H I, and the nature of the interaction between the H I and the radio source at these redshifts. Our sample consists of 14 sources with sizes of up to tens of kpc and 12 compact sources (< a few kpc) in the radio-power range 10 25.7 W Hz –1 –10 26.5 W Hz –1 . We detect H I in five sources, corresponding to a detection rate of ~19%. Within the error bars, this agrees with the detection rate found at lower redshifts. We find that the rest-frame UV luminosities of most of the sources in the sample, including all the detections, are below the proposed threshold above which the H I is supposed to have been ionised. An analysis of the optical emission-line spectra of the sources shows that despite their high radio powers, about one-third of the sample, including two detections, are low-ionisation sources. The radio continuum emission from the sources detected in H I is unresolved at ~5 to 10 kpc scales in our observations, but shows extended structure on parsec scales. We analysed the H I 21 cm absorption spectra of the detections to understand the morphology and kinematics of H I. The absorption profiles are mostly complex with widths between the nulls ranging from ~60 km s –1 to 700 km s –1 . These detections also exhibit remarkably high H I column densities in the range ~10 21 cm –2 –10 22 cm –2 for T spin = 100 K and unit covering factor. Our modelling of the H I 21 cm absorption profiles suggests that in two sources the gas appears to be disturbed, and in three cases, including one with disturbed H I, the majority of the absorption is consistent with it arising from an H I disc. Despite the high radio power of our sources, we do not detect fast outflows. However, the optical emission lines in these detections show the presence of significantly disturbed gas in the nuclear regions in the form of very wide and highly blueshifted emission-line components. Since some of our detections are also low-ionisation AGN, it is quite possible that this disturbance is caused by the radio jets. Overall, our findings point towards a continuation of the low-z trends in the H I detection rate and the incidence of H I in radio AGN up to z ~ 0.4.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Relic neutrino decay solution to the excess radio background

Abstract The excess radio background detected by ARCADE 2 represents a puzzle within the standard cosmological model. There is no clear viable astrophysical solution, and therefore, it might indicate the presence of new physics. Radiative decays of a relic neutrino ν_i (either i=1, or i=2, or i=3) into a sterile neutrino ν_ s, assumed to be quasi-degenerate, provide a solution that currently evades all constraints posed by different cosmological observations and reproduces very well the ARCADE 2 data. We find a very good fit to the ARCADE 2 data with best fit values τ_i = 1.46 × 10^21 s and Δ m_i = 4.0 × 10^-5 eV, where τ_i is the lifetime and Δ m_i is the mass difference between the decaying active neutrino and the sterile neutrino. On the other hand, if relic neutrino decays do not explain ARCADE 2 data, then these place a stringent constraint Δ m_i^3/2τ_i ≳ 2 × 10^14 eV^3/2 s in the range 1.4 × 10^-5 eV<Δ m_i < 2.5 × 10^-4 eV. The solution also predicts a stronger 21 cm absorption global signal than the predicted one from the ΛCDM model, with a contrast brightness temperature T_21 = -238^+21_-20 mK (99% C.L.) at redshift z≃ 17. This is in mild tension with the even stronger signal found by the EDGES collaboration, T_21 = - 500^+200_-500 mK, suggesting that this might have been overestimated, possibly receiving a contribution from some unidentified foreground source.

Astronomy & Astrophysics↗
DOE OSTI2020

Materials Data on Sr3CaRu2O9 by Materials Project

Sr3CaRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are two shorter (2.25 Å) and four longer (2.28 Å) Ca–O bond lengths. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.90–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru5+ atoms.

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 Ba20Nb19Se60 by Materials Project

Ba20Nb19Se60 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.68 Å. In the second Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ba–Se bond distances ranging from 3.50–3.69 Å. In the third Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the fourth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.58–3.62 Å. In the fifth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. In the sixth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.55–3.62 Å. In the seventh Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.67 Å. In the eighth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the ninth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.72 Å. In the tenth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six Se atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.83 Å. In the second Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.68 Å. In the third Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the fifth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.69 Å) Nb–Se bond lengths. In the sixth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are four shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. In the seventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the eighth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the ninth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the tenth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the eleventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. There are thirty inequivalent Se sites. In the first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fifth Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eighth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the ninth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the tenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eleventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twelfth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the thirteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the sixteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventeenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the eighteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the nineteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twentieth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the twenty-second Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twenty-third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fifth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twenty-sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9LaTi10O30 by Materials Project

Ca9LaTi10O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.75 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 Å. There are twenty inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is five shorter (1.98 Å) and one longer (1.99 Å) Ti–O bond length. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the eleventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the twelfth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the thirteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the fourteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fifteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the sixteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the seventeenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the eighteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the nineteenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the twentieth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti+3.90+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.90+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti+3.90+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti+3.90+ atoms. In the thirty-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Mn8(FeO15)2 by Materials Project

Sr3La7Mn8(FeO15)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. There are eight inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There is two shorter (1.99 Å) and four longer (2.00 Å) Mn–O bond length. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.38+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Mn7(FeO10)3 by Materials Project

Sr3La7Mn7(FeO10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.81 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Fe–O bond distances ranging from 1.97–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.43+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗