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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn16P15 by Materials Project

Sn16P15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn+2.31+ sites. In the first Sn+2.31+ site, Sn+2.31+ is bonded in a water-like geometry to two P+2.47- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Sn–P bond lengths. In the second Sn+2.31+ site, Sn+2.31+ is bonded in a 3-coordinate geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.77–2.91 Å. In the third Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sn–P bond lengths. In the fourth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.68–3.18 Å. In the fifth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted water-like geometry to two equivalent P+2.47- atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Sn–P bond lengths. In the sixth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Sn–P bond lengths. In the seventh Sn+2.31+ site, Sn+2.31+ is bonded in a bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Sn–P bond lengths. In the eighth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 120 degrees geometry to two P+2.47- atoms. Both Sn–P bond lengths are 2.64 Å. In the ninth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.68 Å) and one longer (2.98 Å) Sn–P bond lengths. In the tenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted trigonal planar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.61–2.79 Å. In the eleventh Sn+2.31+ site, Sn+2.31+ is bonded in a trigonal non-coplanar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.66–2.80 Å. In the twelfth Sn+2.31+ site, Sn+2.31+ is bonded in a 1-coordinate geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.62–3.08 Å. In the thirteenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted trigonal non-coplanar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.62–3.08 Å. In the fourteenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.56 Å) and one longer (2.79 Å) Sn–P bond lengths. In the fifteenth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.68 Å) and one longer (2.82 Å) Sn–P bond lengths. In the sixteenth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 120 degrees geometry to two P+2.47- atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Sn–P bond lengths. There are fifteen inequivalent P+2.47- sites. In the first P+2.47- site, P+2.47- is bonded in a trigonal planar geometry to two equivalent Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.12 Å. In the second P+2.47- site, P+2.47- is bonded to two Sn+2.31+ and two P+2.47- atoms to form corner-sharing PSn2P2 tetrahedra. There are one shorter (2.27 Å) and one longer (2.35 Å) P–P bond lengths. In the third P+2.47- site, P+2.47- is bonded in a distorted T-shaped geometry to three Sn+2.31+ atoms. In the fourth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to two Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.07 Å. In the fifth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to one Sn+2.31+ and two P+2.47- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+2.47- site, P+2.47- is bonded in a distorted square co-planar geometry to two Sn+2.31+ and two P+2.47- atoms. The P–P bond length is 2.24 Å. In the seventh P+2.47- site, P+2.47- is bonded in a distorted see-saw-like geometry to three Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.17 Å. In the eighth P+2.47- site, P+2.47- is bonded to three Sn+2.31+ and one P+2.47- atom to form distorted corner-sharing PSn3P tetrahedra. In the ninth P+2.47- site, P+2.47- is bonded in a 4-coordinate geometry to three Sn+2.31+ and one P+2.47- atom. In the tenth P+2.47- site, P+2.47- is bonded in a 5-coordinate geometry to five Sn+2.31+ atoms. In the eleventh P+2.47- site, P+2.47- is bonded in a 3-coordinate geometry to three Sn+2.31+ and two P+2.47- atoms. In the twelfth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to one Sn+2.31+ and two P+2.47- atoms. The P–P bond length is 2.32 Å. In the thirteenth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to two Sn+2.31+ and one P+2.47- atom. In the fourteenth P+2.47- site, P+2.47- is bonded in a 4-coordinate geometry to four Sn+2.31+ atoms. In the fifteenth P+2.47- site, P+2.47- is bonded in a see-saw-like geometry to two Sn+2.31+ and two P+2.47- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Directed Flow and the Chiral Magnetic Effect in Ultrarelativistic Collisions with CMS at the LHC (Final Technical Report for DOE Grant # DE-SC0021080)

This Final Technical Report covers the years of activity for the Grant DE-SC0021080. It reflects the efforts of Alice Mignerey, the PI, Timothy Koeth, the co-PI, graduate students Eric Adams and Samuel Lascio, and undergraduates Alyssa Marinelli and Max Bernard. Results from three separate aspects of the project are presented: 1) understanding the radiation damage of the positive and negative sides of the Spectator Reaction Plane Detector (SRPD) for data from the 2018 PbPb run at the CERN LHC. 2) Results of the directed flow in PbPb collisions at √sN N = 5.02 TeV. 3) Activation studies of the sectors of the positive side of the SRPD and radiation damage studies on fused quartz using the Maryland 4-MeV electron accelerator. The most significant result is that the reaction plane derived directed flow for both participant and spectator reaction planes is many times larger than that obtained by ALICE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Dy5Sn13 by Materials Project

Dy5Sn13 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.21–3.52 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.45 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of corner and face-sharing DySn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.39 Å) Dy–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. There are one shorter (2.92 Å) and four longer (3.14 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.14 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. Both Sn–Sn bond lengths are 3.36 Å. In the seventh Sn site, Sn is bonded in a square co-planar geometry to four equivalent Dy and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co2Ni3Sn(PO4)6 by Materials Project

Li4Co2Ni3Sn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.67 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one SnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.28 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.13 Å. There are six 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 SnO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Co2+, one Sn4+, and one P5+ atom to form distorted corner-sharing OLiCoSnP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Co2+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLiCoNiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co2+, one Sn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co2+, one Sn4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co3(SnO8)2 by Materials Project

Li4Cr3Co3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. There are three inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the third Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.88–1.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Sn–O bond distances ranging from 2.04–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr+4.67+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Co2+ atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Co2+ atoms to form distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Co tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Co tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCrCo2 tetrahedra and an edgeedge with one OLiCo2Sn tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCrCo2 tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Gamma-ray continuum and line observations of SN 1987A

The Caltech gamma-ray imaging telescope observed the hard X-ray and gamma-ray emission from SN 1987A as it evolved between 1987 May and 1989 April, in a series of four balloon flights from Alice Springs, NT, Australia. Observations of the Crab Nebula and Pulsar provided in-flight data on pointing accuracy and instrument function for each flight. Results presented here include our measurements on November 18, 1987 (D268) and April 12, 1988 (D414) of both line emission at 847 and 1238 keV from the decay of Co-56, and Compton-scattered continuum above 50 keV. Upper limits for both line and continuum emission were obtained on May 20, 1987 (D86) and April 4, 1989 (D771). For the D268 and D414 continuum measurements, our results are best-fit by a differential power law of the form dN/dE = kE exp -gamma (sq cm s keV) for the energy range 50-800 keV. Our corresponding line measurements were fit with Gaussian profiles, containing additional terms for the underlying continuum. We compare our flux measurements and upper limits to those from other experiments and to predictions of theoretical models.

Palmer, D. M.↗
DOE OSTI2020

Materials Data on Co5Sn(BO5)2 by Materials Project

Co5Sn(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 2.03–2.31 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–O bond distances ranging from 1.97–2.27 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.95–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co2+ atoms to form distorted OCo5 square pyramids that share corners with two equivalent OCo3Sn2 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo4 tetrahedra. In the second O2- site, O2- is bonded to three Co2+ and two equivalent Sn4+ atoms to form OCo3Sn2 square pyramids that share corners with two equivalent OCo5 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo2Sn2 tetrahedra. In the third O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo5 square pyramid. In the fourth O2- site, O2- is bonded to two Co2+ and two equivalent Sn4+ atoms to form OCo2Sn2 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo3Sn2 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnSnO6 by Materials Project

Ti2ZnSnO6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. All Zn–O bond lengths are 2.07 Å. In the second Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.09 Å. Sn2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sn–O bond distances ranging from 2.38–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Zn2+, and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Zn2+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological Surface and Bulk States in Dirac Semimetal Alpha-Sn Thin Films

Supported by this DOE grant, we made significant advancements in the study and application of topological surface states (TSS) in topological Dirac semimetal (TDS) α-Sn thin films. Our key findings include: (1) the successful growth of TDS α-Sn thin films via sputtering, an industry-friendly technique, on Si and InSb substrates, marking a breakthrough over previous molecular beam epitaxy methods, (2) the demonstration of enhanced damping in adjacent NiFe thin films due to the TSS of α-Sn, (3) the first observation of a strong bilinear magneto-electric resistance (BMER) effect in TDS materials at room temperature, with responses surpassing previous results, (4) the identification of quantum oscillations in α-Sn thin films associated with the TSS, revealing critical quantum transport characteristics such as Berry phase and quantum mobility, (5) the first experimental observation of negative magnetoresistance in α-Sn, and (6) the demonstration of spinorbit torque-driven, field-free magnetization switching in an α-Sn/Ag/CoFeB trilayer, achieving efficiency levels higher than conventional heavy-metal-based structures, highlighting the essential role of TSS in enabling the switching process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Ba4SnGe2(S4Br)2 by Materials Project

Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.53 Å. There are one shorter (3.33 Å) and one longer (3.50 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.55 Å. There are one shorter (3.35 Å) and one longer (3.45 Å) Ba–Br bond lengths. Sn2+ is bonded to five S2- and one Br1- atom to form distorted SnS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. The Sn–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one SnS5Br octahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent SnS5Br octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four equivalent Ba2+, one Sn2+, and one Ge4+ atom to form distorted corner-sharing SBa4SnGe octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH12Pt(N2Cl3)2 by Materials Project

Pt(NH3)4SnCl6 is Halite, Rock Salt structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Pt(NH3)4 clusters and four SnCl6 clusters. In each Pt(NH3)4 cluster, Pt2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pt–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.49 Å) Sn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSnO3 by Materials Project

AgSnO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share edges with two equivalent AgO8 hexagonal bipyramids and edges with eight equivalent SnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.49–2.69 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, edges with four equivalent AgO8 hexagonal bipyramids, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Co3Sn3O16 by Materials Project

Li4Nb2Co3Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four SnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.87–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.35 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.00–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.00–2.21 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.17 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.02–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn4+ atoms to form distorted corner-sharing OLiCoSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form corner-sharing OLiCo2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom to form distorted OLiNbCoSn tetrahedra that share corners with four OLiCoSn2 tetrahedra and an edgeedge with one OLiNbCoSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom to form distorted OLiNbCoSn tetrahedra that share corners with four OLiCoSn2 tetrahedra and an edgeedge with one OLiNbCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form distorted corner-sharing OLiCo2Sn tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2020

High Angular Resolution ALMA Images of Dust and Molecules in the SN 1987A Ejecta

We present high angular resolution (∼80 mas) ALMA continuum images of the SN1987A system, together with CO J = 21, J = 65, and SiO J = 54 to J = 76 images, which clearly resolve the ejecta (dust continuum and molecules) and ring (synchrotron continuum) components. Dust in the ejecta is asymmetric and clumpy, and overall the dust fills the spatial void seen in Hα images, filling that region with material from heavier elements. The dust clumps generally fill the space where CO J = 6 5 is fainter, tentatively indicating that these dust clumps and CO are locationally and chemically linked. In these regions, carbonaceous dust grains might have formed after dissociation of CO. The dust grains would have cooled by radiation, and subsequent collisions of grains with gas would also cool the gas, suppressing the CO J = 6 5 intensity. The data show a dust peak spatially coincident with the molecular hole seen in previous ALMA CO J = 2 1 and SiO J = 5 4 images. That dust peak, combined with CO and SiO line spectra, suggests that the dust and gas could be at higher temperatures than the surrounding material, though higher density cannot be totally excluded. One of the possibilities is that a compact source provides additional heat at that location. Fits to the far-infrared–millimeter spectral energy distribution give ejecta dust temperatures of 18–23 K. We revise the ejecta dust mass to Mdust = 0.2–0.4 Mfor carbon or silicate grains, or a maximum of <0.7 Mfor a mixture of grain species, using the predicted nucleosynthesis yields as an upper limit.

Interstellar dust↗
DOE OSTI2026

Operational stability of mixed Sn–Pb perovskite solar cells: Mechanisms, mitigation strategies, and perspectives

Mixed Sn–Pb perovskites provide the 1.2–1.3 eV narrow-bandgap absorber needed for high efficiency of all perovskite tandems, but their deployment is limited by operational instability under light. This review synthesizes mechanistic origins and recent mitigation strategies for mixed Sn–Pb perovskite solar cells. The oxidation of Sn 2+ to Sn 4+ , often driven by iodine formation under light and bias, is the primary failure pathway; it creates Sn vacancies, self-doping, and nonradiative loss. Surface/grain-boundary defects, halide migration, reactive oxygen species, and interfacial redox at charge-transport layers, along with hole accumulation from poor band alignment, further accelerate Sn–Pb perovskite degradation. Here we survey recent stability advances across additive chemistry, surface and grain-boundary passivation, buried-interface redesign with modified or alternative hole transport layers, and solvent systems that preserve Sn 2+ and correct Sn–Pb speciation for scalable coating. Together, these recent advances have enabled devices to retain 80%–90% output for hundreds to over a thousand hours. Lastly, we provide our perspectives on further improving the operational stability of Sn–Pb perovskite and solar cells.

14 SOLAR ENERGY↗
DOE OSTI2026

Atomic Alignment in PbS Nanocrystal Superlattices with Compact Inorganic Ligands via Reversible Oriented Attachment of Nanocrystals

Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials with NC self-assembly offering opportunities to enable novel material properties. Here, in this work, we demonstrate that PbS NCs functionalized with strongly negatively charged metal chalcogenide complex (MCC) ligands, such as Sn 2 S 6 4– and AsS 4 3– , can self-assemble into all-inorganic superlattices with both long-range superlattice translational and atomic-lattice orientational order. Structural characterizations reveal that the NCs adopt an unexpected edge-to-edge alignment, and numerical simulation clarifies that orientational order is thermodynamically stabilized by many-body ion correlations originating from the dense electrolyte. Furthermore, we show that the superlattices of Sn 2 S 6 4– -functionalized PbS NCs can be fully disassembled back into the colloidal state, which is highly unusual for orientationally attached superlattices with atomic-lattice alignment. The reversible oriented attachment of NCs, enabling their dynamic assembly and disassembly into effectively single-crystalline superstructures, offers a pathway toward designing reconfigurable materials with adaptive and controllable electronic and optoelectronic properties.

Landau-Ginzburg theory↗
DOE OSTI2020

Materials Data on Li4V3Co2Sn3O16 by Materials Project

Li4V3Co2Sn3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.80–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.75–2.35 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.10–2.35 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Co–O bond distances ranging from 2.11–2.38 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn+3.33+ atoms to form distorted OLiCoSn2 tetrahedra that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiVCoSn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Sn+3.33+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form a mixture of distorted edge and corner-sharing OLiVCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form distorted corner-sharing OLiVCoSn tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Sn(CO)16 by Materials Project

(Fe(CO)4)4Sn crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules and sixteen Fe(CO)4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C1+ atoms. There is one shorter (1.77 Å) and three longer (1.81 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In eight of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.

36 MATERIALS SCIENCE↗