Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sr”

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

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

At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3WO6 by Materials Project

Sr3WO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five WO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Sr–O bond distances ranging from 2.39–2.89 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five WO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. There are a spread of Sr–O bond distances ranging from 2.39–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.11 Å. In the fourth 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 2.51–3.16 Å. In the fifth 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 2.57–3.11 Å. In the sixth 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 2.52–3.16 Å. In the seventh 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 2.49–2.86 Å. In the eighth 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 2.48–3.09 Å. In the ninth 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 2.52–3.17 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SrO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two SrO7 pentagonal bipyramids and edges with two SrO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SrO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.95–1.99 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded to five Sr2+ and one W6+ atom to form distorted corner-sharing OSr5W octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted OSr3W tetrahedra that share a cornercorner with one OSr5W octahedra and corners with two equivalent OSr3W tetrahedra. The corner-sharing octahedral tilt angles are 7°. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted OSr3W tetrahedra that share a cornercorner with one OSr5W octahedra and corners with two equivalent OSr3W tetrahedra. The corner-sharing octahedral tilt angles are 29°. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Life-cycle analysis of recycling of post-use plastic to plastic via pyrolysis

Advanced recycling enables the application of post-use plastics (PUP) to produce valuable industrial chemicals and develop markets for recycled feedstocks. Pyrolysis is one of the most common advanced recycling technologies undergoing industrial-scale implementation for converting PUP. This paper presents a life cycle analysis (LCA) to assess greenhouse gas (GHG) emissions, fossil energy, water consumption, and solid waste impacts of converting PUP into new plastics such as high-density and low-density polyethylene (HDPE and LDPE, respectively). Data was collected from eight plastic pyrolysis companies. This study addresses the impacts of pyrolysis plant size and maturity; two substitution rate (SR) cases of pyrolysis oil with fossil-derived feedstocks in steam crackers (5% and a 20% of pyrolysis oil SR); and potentially avoided emissions from traditional end-of-life (EOL) management. Because the conventional feedstock slate of steam crackers in the Unites States is comprised of 94% gases (a mix of ethane, propane, and butane) and 6% naphtha, the 5% SR case looked at polyethylene (PE) derived from 5% pyrolysis oil, 1% naphtha, and 94% gases; while the 20% SR looked at PE derived from 20% pyrolysis oil and 80% gases. Moreover, the results are presented from two perspectives: 1) steam crackers' and 2) plastic recyclers'. In the recyclers' perspective, the results for the 5% SR showed for each kg of PUP used there was a 23% and 18% decrease in GHG emissions for HDPE and LDPE respectively, while the 20% SR showed a 4% and 3% reduction in GHG emissions for HDPE and LDPE respectively compared to virgin plastic. The 20% SR has lower GHG emissions reductions because there is an added step of hydrotreating the pyrolysis oil to remove chlorine concentrations that is not included in the 5% SR scenario. Furthermore, the 5% SR removes most of the naphtha, a more carbon intense feedstock, and replaces it with PUP-based pyrolysis oil, a less carbon intense feedstock. GHG emissions for PUP pyrolysis could be further reduced by 50% and 131% in the United States and European Union respectively if the GHG emissions of current PUP incineration practices were considered as emission reductions credits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Strontium Speciation in Relevant Tank Waste Components Examined by Electrospray Ionization Mass Spectrometry

The identification of chemical species formed in complex nuclear waste is crucial for the development and employment of advanced separations technologies to remediate the Hanford site by processing tank waste. The current Tank Side Cesium Removal (TSCR) process deployed at Hanford utilizes crystalline silicotitanate (CST) ion exchange (IX) media to aid in the separation of low-activity waste for proper treatment and disposal. The inorganic IX media is highly selective for Cs but has been shown to also remove Sr from caustic simulants and small-scale IX processing of Hanford tank waste.(Fiskum, Rovira et al. 2019, Fiskum, Campbell et al. 2021, Westesen, Campbell et al. 2022) Quantitative Sr removal has not been observed in all tank waste supernates tested; thus, to better understand Sr removal and effectively predict processing behavior through TSCR, it is necessary to first investigate Sr speciation in tank waste. This work utilized electrospray ionization mass spectrometry (ESI-MS) to identify ionic Sr complexes that form in the presence of NO 3 –, NO 2 –, OH–, and Cl–. Although our results show that NO 3 –, NO 2 –, and OH– are competitive for Sr 2+ binding, previous data from IX studies indicate that [SrOH] + is not the dominant species of concern in tank waste processing schemes.(Fiskum, Campbell and Trang-Le 2020) Our results show that the [Sr(NO3)]+ species and the [Sr(NO2)] + species form in considerable abundances, which may affect the ability to separate Sr using CST in nuclear waste separation processes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2001

Effect of local acetylcholinesterase inhibition on sweat rate in humans

ACh is the neurotransmitter responsible for increasing sweat rate (SR) in humans. Because ACh is rapidly hydrolyzed by acetylcholinesterase (AChE), it is possible that AChE contributes to the modulation of SR. Thus the primary purpose of this project was to identify whether AChE around human sweat glands is capable of modulating SR during local application of various concentrations of ACh in vivo, as well as during a heat stress. In seven subjects, two microdialysis probes were placed in the intradermal space of the forearm. One probe was perfused with the AChE inhibitor neostigmine (10 microM); the adjacent membrane was perfused with the vehicle (Ringer solution). SR over both membranes was monitored via capacitance hygrometry during microdialysis administration of various concentrations of ACh (1 x 10(-7)-2 M) and during whole body heating. SR was significantly greater at the neostigmine-treated site than at the control site during administration of lower concentrations of ACh (1 x 10(-7)-1 x 10(-3) M, P < 0.05), but not during administration of higher concentrations of ACh (1 x 10(-2)-2 M, P > 0.05). Moreover, the core temperature threshold for the onset of sweating at the neostigmine-treated site was significantly reduced relative to that at the control site. However, no differences in SR were observed between sites after 35 min of whole body heating. These results suggest that AChE is capable of modulating SR when ACh concentrations are low to moderate (i.e., when sudomotor activity is low) but is less effective in governing SR after SR has increased substantially.

Non-NASA Center↗
DOE OSTI2020

Materials Data on Sr3Hg2 by Materials Project

Sr3Hg2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a square co-planar geometry to four equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 Å. In the second Sr site, Sr is bonded to six equivalent Hg atoms to form a mixture of distorted face, edge, and corner-sharing SrHg6 pentagonal pyramids. There are two shorter (3.46 Å) and four longer (3.53 Å) Sr–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Sb by Materials Project

Sr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sr–Sb bond lengths are 3.50 Å. In the second Sr site, Sr is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing SrSb5 square pyramids. There are one shorter (3.34 Å) and four longer (3.66 Å) Sr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2As by Materials Project

Sr2As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (3.14 Å) and four longer (3.53 Å) Sr–As bond lengths. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Sr–As bond lengths are 3.32 Å. As is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5As3 by Materials Project

Sr5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Sr–As bond lengths. In the second Sr site, Sr is bonded to six equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.34 Å. As is bonded in a 7-coordinate geometry to seven Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi2 by Materials Project

SrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form a mixture of face and edge-sharing SrSi12 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.36 Å) Sr–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. There are one shorter (2.33 Å) and two longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three Si atoms. There are two shorter (3.20 Å) and four longer (3.36 Å) Si–Sr bond lengths. Both Si–Si bond lengths are 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three Si atoms. There are two shorter (3.20 Å) and four longer (3.36 Å) Si–Sr bond lengths. The Si–Si bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ge by Materials Project

Sr2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing SrGe4 tetrahedra. There are a spread of Sr–Ge bond distances ranging from 3.21–3.27 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (3.28 Å) and two longer (3.48 Å) Sr–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to seven Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sb3 by Materials Project

Sr5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing SrSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sr–Sb bond lengths are 3.50 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Sr–Sb bond distances ranging from 3.29–3.96 Å. Sb is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Bi by Materials Project

Sr2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Sr–Bi bond lengths are 3.56 Å. In the second Sr site, Sr is bonded to five equivalent Bi atoms to form a mixture of distorted edge and corner-sharing SrBi5 square pyramids. There are one shorter (3.41 Å) and four longer (3.72 Å) Sr–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Bi3 by Materials Project

Sr5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sr–Bi bond lengths are 3.56 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to five equivalent Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.36–4.03 Å. Bi is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pb by Materials Project

Sr2Pb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.54–4.02 Å. In the second Sr site, Sr is bonded to four equivalent Pb atoms to form a mixture of edge and corner-sharing SrPb4 tetrahedra. There are a spread of Sr–Pb bond distances ranging from 3.38–3.48 Å. Pb is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Lu3F17 by Materials Project

Sr4Lu3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.03 Å. There are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.31 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.47 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.59 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.60 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Sr2+ atoms to form a mixture of distorted corner and face-sharing FSr6 octahedra. In the second F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr2Lu2 tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the fourth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the ninth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr2Lu2 tetrahedra, and a faceface with one FSr6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the twenty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr2Lu2 tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-ninth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirtieth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr2Lu2 tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the thirty-second F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the thirty-third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr3Lu tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr4 tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ga16S31 by Materials Project

Sr8Ga16S31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.21 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.12–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.16 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.19 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.15 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.16 Å. There are sixteen inequivalent Ga+2.88+ sites. In the first Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Ga–S bond lengths. In the second Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the third Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the fourth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. In the fifth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the sixth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the seventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the eighth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the ninth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the tenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the eleventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the twelfth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the thirteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fourteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fifteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the sixteenth Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ga–S bond distances ranging from 2.34–2.40 Å. There are thirty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the nineteenth S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-second S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(XeF6)3 by Materials Project

SrP2(XeF6)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SrP2(XeF6)3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sr atom. In the sixth F site, F is bonded in a single-bond geometry to one P atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Sr and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(MnN3)3 by Materials Project

Sr8(MnN3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with five SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two SrN5 square pyramids, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with three SrN5 square pyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.71–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with three SrN5 square pyramids, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 pentagonal pyramids, edges with two SrN5 square pyramids, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with five SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.83 Å. In the seventh Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with three SrN6 pentagonal pyramids, corners with two SrN5 trigonal bipyramids, edges with two SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.85 Å. In the eighth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 pentagonal pyramid, a cornercorner with one SrN5 square pyramid, edges with three SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.54–2.87 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.76 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.70–1.78 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Mn–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted edge-sharing NSr5Mn octahedra. In the fourth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the fifth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.67+ atom.

36 MATERIALS SCIENCE↗