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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Cr3Co3(WO8)2 by Materials Project

Li4Cr3Co3(WO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 WO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. 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 equivalent CoO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.82–2.05 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 equivalent CrO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 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 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr3+ atoms to form distorted OLiCr2W tetrahedra that share corners with four OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Co tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent OLiCr2Co tetrahedra, corners with two equivalent OLiCrCoW trigonal pyramids, and edges with three OLiCr2W tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW tetrahedra that share corners with four OLiCr2W tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2W tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW trigonal pyramids that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCoW trigonal pyramid, and edges with two OLiCrCoW trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with six OLiCr2W tetrahedra and edges with two equivalent OLiCrCoW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integrating Machine-learning-assisted Computer Vision with RICH System

Developments in artificial intelligence have vastly expanded the capabilities of robots. Currently, the Spallation Neutron Source (SNS) beamlines at Oak Ridge National Lab (ORNL) have robotic sample loaders to increase the efficiency of running experiments. However, they require retraining if anything about the situation changes, e.g., where the samples are, and cannot notice if errors occur. So, the viability of using computer vision and machine learning to enhance these sample loaders’ functionality was investigated. In this project, the RICH system with a Dobot CR3 6-axis robot present at the VULCAN beamline assisted by an Intel Realsense D435i camera, a unique camera that enables convenient translation of 2D pixel coordinates to 3D world points, was programmed to load ceramic crucibles into a thermogravimetric analyzer (TGA) furnace. An algorithm was constructed in Python with three major phases planned: (1) obtaining a sample, (2) moving it to the target location, and then (3) bringing the sample back to its original location once the experiment finished. In the first phase, the algorithm would dynamically detect sample locations using ArUco markers to recognize the samples’ general location and a custom-trained yolov5 object detection model to locate the crucibles’ centers. Afterward, the robot would be directed to pick up samples based on the crucibles’ calculated positions. In the second phase, the robot would move the sample to a secondary point, reorient its grip, and place the sample at the target location. In the final phase, the robot would determine whether the sample was intact and would bring it back to its original place if it was or raise an alarm. Using this algorithm, the robot was able to pick up different types of crucibles at varying positions. These results indicate that integrating machine-learning-assisted computer vision with robotic sample loaders can result in effective autonomous detection of samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Materials Data on Li4Al3Cr3(SbO8)2 by Materials Project

Li4Cr3Al3(SbO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 SbO6 octahedra, corners with four CrO6 octahedra, and corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. 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 1.80–1.97 Å. In the third 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 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.86–2.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent AlO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are three shorter (2.01 Å) and three longer (2.06 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with four OLiAlCr2 tetrahedra, a cornercorner with one OLiAl2Cr trigonal pyramid, and edges with two equivalent OLiAlCrSb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Al3+ atom to form OLiAlCr2 tetrahedra that share corners with four equivalent OLiAlCrSb tetrahedra and corners with two equivalent OLiCr2Sb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form corner-sharing OLiAl2Cr tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb tetrahedra that share corners with three OLiAlCr2 tetrahedra, corners with two OLiAl2Cr trigonal pyramids, an edgeedge with one OLiAlCrSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb trigonal pyramids that share corners with two equivalent OLiAl2Cr tetrahedra, corners with two OLiAlCrSb trigonal pyramids, and edges with three OLiAlCrSb trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form distorted OLiAl2Cr trigonal pyramids that share corners with five OLiAl2Cr tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and edges with three OLiAlCrSb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Sb5+ atom to form distorted OLiAl2Sb trigonal pyramids that share corners with two equivalent OLiAl2Cr tetrahedra, corners with two equivalent OLiAlCrSb trigonal pyramids, and edges with three OLiAlCrSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr(PO4)2 by Materials Project

Li3Cr(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.99–2.57 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 2.00–2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the fourth 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 2.08–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the sixth 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 2.08–2.69 Å. In the seventh 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 1.99–2.67 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. In the tenth 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 2.06–2.73 Å. In the eleventh 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 2.06–2.54 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.16 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.13 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.08 Å. There are eight 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 CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Development of electrodes for the NASA iron/chromium

This program was directed primarily to the development of the negative (Cr3+/Cr2+) electrode for the NASA chromous/ferric Redox battery. The investigation of the effects of substrate processing and gold/lead catalyzation parameters on electrochemical performance were continued. In addition, the effects of reactant cross-mixing, acidity level, and temperature were examined for both Redox couples. Finally, the performance of optimized electrodes was tested in system hardware (1/3 square foot single cell). The major findings are discussed: (1) The recommended processing temperature for the carbon felt, as a substrate for the negative electrode, is 1650 to 1750 C, (2) The recommended gold catalyzation procedure is essentially the published NASA procedure (NASA TM-82724, Nov. 1981) based on deposition from aqueous methanol solution, with the imposition of a few controls such as temperature (25 C) and precatalyzation pH of the felt (7), (3) Experimental observations of the gold catalyzation process and subsequent electron microscopy indicate that the gold is deposited from the colloidal state, induced by contact of the solution with the carbon felt, (4) Electrodeposited lead appears to be present as a thin uniform layer over the entire surface of the carbon fibers, rather than an discrete particles, and (5) Cross-mixing of reactants (Fe-2+ in negative electrode solution or Cr-3+ in the positive electrode solution) did not appear to produce significant interference at either electrode.

Swette, L.↗
DOE OSTI2020

Materials Data on Sm8CrTe13Cl by Materials Project

Sm8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.47 Å. In the third Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent SmTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sm–Te bond distances ranging from 3.13–3.23 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Sm–Te bond distances ranging from 3.19–3.37 Å. The Sm–Cl bond length is 3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Sm–Te bond distances ranging from 3.23–3.38 Å. Both Sm–Cl bond lengths are 2.82 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.16–3.58 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Sm–Te bond distances ranging from 3.15–3.24 Å. The Sm–Cl bond length is 3.05 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.64 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent SmTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.56 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fifth Te2- site, Te2- is bonded to three Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing TeSm3Cr2 trigonal bipyramids. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.56 Å. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cr3+ atom. In the twelfth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.57 Å. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cr3+ atom. Cl1- is bonded in a 4-coordinate geometry to four Sm3+ and six Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8CrTe13Cl by Materials Project

Tb8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.14–3.22 Å. The Tb–Cl bond length is 2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.16–3.30 Å. The Tb–Cl bond length is 3.17 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Tb–Te bond distances ranging from 3.21–3.28 Å. Both Tb–Cl bond lengths are 2.82 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent TbTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–Te bond distances ranging from 3.08–3.17 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.53 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.15–3.59 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent TbTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.54 Å. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form distorted TeTb5 trigonal bipyramids that share corners with two equivalent TeTb4Cr trigonal bipyramids and edges with five TeTb5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded to four Tb3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing TeTb4Cr trigonal bipyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted TeTb3Cr2 trigonal bipyramids that share corners with two equivalent TeTb3Cr2 trigonal bipyramids and edges with four TeTb5 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. Cl1- is bonded in a 4-coordinate geometry to four Tb3+ and six Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3CrC5N6O by Materials Project

CrK6CrC10(N6O)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two chromium molecules and one K6CrC10(N6O)2 framework. In the K6CrC10(N6O)2 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. All K–N bond lengths are 3.10 Å. Both K–O bond lengths are 2.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.27 Å. In the third K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.24 Å. There are one shorter (3.01 Å) and one longer (3.02 Å) K–O bond lengths. Cr3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.83 Å. There are five inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.80+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cr3+ and one O2- atom. The N–O bond length is 1.23 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.80+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.80+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.80+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.80+ atom. O2- is bonded to three K1+ and one N3- atom to form distorted corner-sharing OK3N tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Heterovalent Substitution of K 2 SrP 2 O 7 :Cr 3+ to Achieve Anti-Thermal-Quenching Broadband Near-Infrared Luminescence

Broadband near-infrared (NIR) light sources based on phosphor-converted light-emitting diodes are highly desirable for biochemical analysis and medical diagnosis applications. However, thermal quenching remains a demanding challenge for developing efficient NIR phosphors. Herein, we report the enhancement of both quantum efficiency and thermal stability in Cr 3+ -activated K 2 SrP 2 O 7 phosphors through a heterovalent substitution strategy by replacing Sr 2+ with Al 3+ in K 2 Sr 1–x Al x P 2 O 7 (0.05 ≤ x ≤ 0.2) to obtain optimized broadband NIR emission. Structural modulation via Al 3+ substitution leads to the optimized composition, K 2 Sr 0.88 Al 0.1 P 2 O 7 :0.02Cr 3+ , which emits across a broad NIR range of 650–1100 nm peaking at 807 nm with a full width at half-maximum of ∼130 nm under 448 nm excitation. Remarkably, its emission intensity at 150 °C remains 120% of the initial value at room temperature, demonstrating a rare antithermal-quenching behavior. Temperature-dependent XRD studies further reveal that Al 3+ substitution effectively suppresses lattice expansion at elevated temperatures, indicating enhanced lattice stability under thermal excitation. Detailed structural and spectral analyses show that the substitution enhances local site symmetry, reduces electron–phonon coupling, increases thermally induced absorption probability, and fortifies energetic barriers against nonradiative transitions. These synergistic effects collectively endow this NIR phosphor with a superior thermal stability. Furthermore, NIR light-emitting diodes fabricated with this phosphor exhibit strong potential for applications in information identification, nondestructive detection, and night vision technologies. This study demonstrates a local structure engineering strategy for designing thermally robust Cr 3+ -activated NIR phosphors, offering valuable insights into material discovery and NIR spectroscopy device development.

Cr3+↗
DOE OSTI2025

High-pressure Cr 3+ luminescence and Raman spectroscopy of a natural MgAl 2 O 4 spinel to ∼60 GPa

Cr 3+ luminescence and Raman spectroscopy of a natural spinel were collected up to ∼60 GPa at ambient temperature using a Ne or a 4:1 methanol-ethanol mixture as the pressure transmitting media. Here, in the Ne experiments above ∼40 GPa, and in the 4:1 methanol–ethanol experiments above ∼20 GPa, all luminescence emission lines shift non-linearly, and by 59 GPa the spectra are broadened and are significantly changed. The Raman modes shift smoothly to higher frequencies with pressure, with a slight change in slope above 40 GPa, with no kinks or discontinuities. By ∼60 GPa, only the most intense Eg mode remains resolvable, appearing broadened and reduced in intensity. The change in slope in the Raman modes and luminescence bands may be due to a change in the compression mechanism of spinel. When spinel was decompressed from 40 GPa all changes were fully reversible; however, when the samples were decompressed from 54 to 60 GPa in Ne and 59 GPa in 4:1 methanol-ethanol the spectra were irreversibly changed. The change in the luminescence spectra and the Raman spectra are likely due to a pressure induced disorder of the anions or partial amorphization between 40 and 60 GPa.

Cr3+↗