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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrMg5 by Materials Project

SrMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten Mg atoms to form distorted SrSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with fourteen MgMg10 cuboctahedra, faces with four equivalent SrSr2Mg10 cuboctahedra, and faces with six MgMg10 cuboctahedra. Both Sr–Sr bond lengths are 3.51 Å. There are a spread of Sr–Mg bond distances ranging from 3.46–3.66 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with eight MgMg10 cuboctahedra, edges with eight equivalent SrSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with fourteen MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Sr and six Mg atoms. There are two shorter (3.20 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. There are four shorter (3.29 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with three equivalent SrSr2Mg10 cuboctahedra, edges with three equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with twelve MgMg10 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with sixteen MgMg10 cuboctahedra, edges with three equivalent SrSr2Mg10 cuboctahedra, edges with three equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with ten MgMg10 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Fe(PO4)7 by Materials Project

Sr9Fe(PO4)7 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.69 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 2.53–2.68 Å. In the third 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 2.58–2.89 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 2.56–2.88 Å. In the fifth 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 2.58–3.04 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 2.58–3.04 Å. In the seventh 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 2.55–3.08 Å. In the eighth 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 2.55–3.07 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 2.54–3.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.08 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFe5P5O22 by Materials Project

SrFe5P5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.28 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–O bond distances ranging from 2.00–2.40 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–O bond distances ranging from 1.91–2.23 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.35 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–61°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Sr, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one O atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGe3 by Materials Project

SrGe3 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 12-coordinate geometry to twelve Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.35–3.61 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.30 Å) and eight longer (3.36 Å) Sr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sr and five Ge atoms. There are one shorter (2.55 Å) and four longer (2.81 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sr and five Ge atoms. There are one shorter (2.60 Å) and two longer (2.83 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–3.80 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.46–3.77 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to six Sr and one Mg atom. The Mg–Mg bond length is 3.25 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(HO4)2 by Materials Project

SrP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr, one P, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr, one P, and one H atom.

36 MATERIALS SCIENCE↗
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↗
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↗