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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Laying The Foundations for FAIR-ER Science: ISA And LSDA Data Submission Process in NASA’s Evolving Data Management Environment

The Life Sciences Data Archive (LSDA) archives data resulting from research on the effects of spaceflight on humans and the development of countermeasures to mitigate spaceflight hazards. Archivists work with researchers to ensure that unique and high value data products and their metadata are preserved and managed to support current and future research. Currently, LSDA is updating its procedures and data submission requirements in response to the evolving data preservation environment at NASA. LSDA is implementing best practices for research data management through the establishment of clear data submission guidelines, integration of the FAIR (Findability, Accessibility, Interoperability, Reusability) principles, and use of the ISA (Investigation, Study, Assay) research metadata framework for data discoverability and transparency into the data management processes. These changes directly impact LSDA’s requirements for research data submissions. The newly revised Research Data Submission Agreement (RDSA), formerly the Data Submission Agreement (DSA), introduces ISA-compatible metadata collection standards to LSDA’s process. Adherence to LSDA’s data submission guidelines enhances the FAIR-ness of the repository’s collections for future users. This presentation will discuss (1) how submission of research data and associated metadata are impacted by current data management policies, (2) benefits of the adoption of FAIR principles and the ISA metadata framework for retrospective studies utilizing existing LSDA datasets and historic data collections, and (3) the support LSDA will provide to researchers during this transition.

Data submission↗
NASA NTRSDate not supplied

QuARC: Development of a Service to Enable FAIR-er Metadata

The ARC Project: The ARC Team located at NASA’s Marshall Space Flight Center conducts quality assessments of metadata records that catalog NASA’s collection of over 9,000 Earth observation data products, stored in a centralized database called the Common Metadata Repository (CMR). The ARC Team has developed a metadata quality assessment framework to evaluate metadata completeness, correctness, and consistency with the goal of making NASA’s data products more discoverable, accessible, and usable. ARC = Analysis and Review of the CMR

Earth Science Informatics↗
NASA NTRSDate not supplied

Laying the Foundations for FAIR-er Science: ISA and the LSDA Data Submission Process in NASA's Evolving Data Management Environment

The Life Sciences Data Archive (LSDA) archives data resulting from research on the effects of spaceflight on humans and the development of countermeasures to mitigate spaceflight hazards. Archivists work with researchers to ensure that unique and high value data products and their metadata are preserved and managed to support current and future research. Currently, LSDA is updating its procedures and data submission requirements in response to the evolving data preservation environment at NASA. LSDA is implementing best practices for research data management through the establishment of clear data submission guidelines, integration of the FAIR (Findability, Accessibility, Interoperability, Reusability) principles, and use of the ISA (Investigation, Study, Assay) research metadata framework for data discoverability and transparency into the data management processes. These changes directly impact LSDA’s requirements for research data submissions. The newly revised Research Data Submission Agreement (RDSA), formerly the Data Submission Agreement (DSA), introduces ISA-compatible metadata collection standards to LSDA’s process. Adherence to LSDA’s data submission guidelines enhances the FAIR-ness of the repository’s collections for future users. This presentation will discuss (1) how submission of research data and associated metadata are impacted by current data management policies, (2) benefits of the adoption of FAIR principles and the ISA metadata framework for retrospective studies utilizing existing LSDA datasets and historic data collections, and (3) the support LSDA will provide to researchers during this transition.

LSDA↗
DOE OSTI2026

Production and Improved Separation of Therapeutic Radionuclides Tb-161, Er-165, and Lu-177

This project resulted in the synthesis and utility of new solid-phase extractants using diglycolamide (DGA) extractants grafted onto mesoporous silica. We used DGA ligands that offer multidentate coordination sites for lanthanides and offer pre-arranged binding sites that may facilitate radiolanthanide metal binding. Also, the Hunter graduate student worked at University of Utah on production and separation of 161 Tb with high specific activity resulting in a publication. These are reported in the full text upload.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Er17(TeRu2)3 by Materials Project

Er17Ru6Te3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.39 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.92 Å) and one longer (3.18 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.51 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.60 Å. There are one shorter (3.46 Å) and one longer (3.49 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.98 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the fifth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.49 Å) Er–Ru bond lengths. There are one shorter (3.40 Å) and one longer (3.43 Å) Er–Te bond lengths. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.86–3.21 Å. The Er–Te bond length is 3.13 Å. In the seventh Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.48 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.41 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.08 Å. Both Er–Te bond lengths are 3.32 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.81–3.46 Å. There are one shorter (3.34 Å) and one longer (3.36 Å) Er–Te bond lengths. In the tenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.87–3.19 Å. The Er–Te bond length is 3.15 Å. In the eleventh Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.79–3.64 Å. Both Er–Te bond lengths are 3.35 Å. In the twelfth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.87 Å) and one longer (2.93 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.09 Å. There are one shorter (3.30 Å) and one longer (3.32 Å) Er–Te bond lengths. In the fourteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.88 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.23 Å) Er–Ru bond lengths. There are one shorter (3.37 Å) and one longer (3.39 Å) Er–Te bond lengths. In the sixteenth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.27 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Er–Te bond lengths. In the seventeenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.15 Å) Er–Ru bond lengths. There are one shorter (3.51 Å) and one longer (3.53 Å) Er–Te bond lengths. In the eighteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.10 Å. There are one shorter (3.32 Å) and one longer (3.33 Å) Er–Te bond lengths. In the nineteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.82 Å) and one longer (3.25 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the twentieth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.47 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the twenty-first Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.28 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Er–Te bond lengths. In the twenty-second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.31 Å. There are one shorter (3.35 Å) and one longer (3.37 Å) Er–Te bond lengths. In the twenty-third Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.80 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the twenty-fourth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.88–3.09 Å. Both Er–Te bond lengths are 3.33 Å. In the twenty-fifth Er site, Er is bonded in a rectangular see-saw-like geometry to two Ru and two Te atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.26 Å. In the twenty-sixth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.87 Å) and one longer (2.93 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the twenty-seventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are a spread of Er–Ru bond distances ranging from 2.79–3.00 Å. The Er–Te bond length is 3.13 Å. In the twenty-eighth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are a spread of Er–Ru bond distances ranging from 2.84–2.97 Å. The Er–Te bond length is 3.14 Å. In the twenty-ninth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the thirtieth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.78–3.61 Å. There are one shorter (3.36 Å) and one longer (3.37 Å) Er–Te bond lengths. In the thirty-first Er site, Er is bonded in a 2-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.81–3.39 Å. The Er–Te bond length is 3.16 Å. In the thirty-second Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.82 Å) and one longer (3.25 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the thirty-third Er site, Er is bonded in a rectangular see-saw-like geometry to two Ru and two Te atoms. Both Er–Ru bond lengths are 3.19 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Er–Te bond lengths. In the thirty-fourth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.61 Å) Er–Ru bond lengths. There are one shorter (3.47 Å) and one longer (3.48 Å) Er–Te bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 7-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 7-coordinate geometry to nine Er atoms. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the ninth Ru site, Ru is bonded in a 8-coordinate geometry to eight Er atoms. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er17(TeRu2)3 by Materials Project

Er17Ru6Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eighteen inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.80 Å) and one longer (3.30 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.21 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.48 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.53 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.44 Å. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.83 Å) and one longer (2.99 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the fifth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.83 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.40 Å. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.85 Å) and one longer (3.15 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the seventh Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.07 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.30 Å. In the eighth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.81 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.55 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.35 Å. In the tenth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.86 Å) and one longer (2.92 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the eleventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the twelfth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.08 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.31 Å. In the fourteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.19 Å) Er–Ru bond lengths. The Er–Te bond length is 3.09 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the sixteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.79 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.10 Å. In the seventeenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.11 Å. Both Er–Te bond lengths are 3.23 Å. In the eighteenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.18 Å. Both Er–Te bond lengths are 3.15 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er18Ti14O55 by Materials Project

Er18Ti14O55 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Er sites. In the first Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Er–O bond distances ranging from 2.17–2.29 Å. In the second Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.28 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.19–2.65 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.12–2.36 Å. In the fifth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.68 Å. In the sixth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.66 Å. In the seventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with three ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.61 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.11–2.41 Å. In the ninth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.51 Å. In the tenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.50 Å. In the eleventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.21–2.51 Å. In the twelfth Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the thirteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with four ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.17–2.58 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two Er and two Ti atoms. In the sixth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two equivalent Ti atoms. In the eighth O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two Ti atoms. In the tenth O site, O is bonded to three Er and one Ti atom to form a mixture of distorted corner and edge-sharing OEr3Ti tetrahedra. In the eleventh O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twelfth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fourteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the sixteenth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the seventeenth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Er and two equivalent Ti atoms. In the nineteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-first O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the twenty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Er and two Ti atoms. In the twenty-fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with eleven OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-eighth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the thirtieth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-first O site, O is bonded to four Er atoms to form OEr4 tetrahedra that share corners with fifteen OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirty-third O site, O is bonded to three Er and one Ti atom to form distorted OEr3Ti tetrahedra that share corners with eleven OEr3Ti tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-fourth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with three OEr4 tetrahedra. In the thirty-fifth O site, O is bonded to three Er and one Ti atom to form OEr3Ti tetrahedra that share corners with ten OEr3Ti tetrahedra and edges with five OEr4 tetrahedra. In the thirty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-seventh O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with ten OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-eighth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Mg by Materials Project

MgEr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve ErEr10Mg2 cuboctahedra, and faces with twenty ErEr10Mg2 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Er bond lengths. There are eleven inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the second Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Er–Er bond lengths. In the third Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.45 Å) and three longer (3.51 Å) Er–Er bond lengths. In the fourth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Er bond lengths are 3.40 Å. In the fifth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the sixth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the seventh Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eighth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.51 Å. In the ninth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Er–Er bond lengths. In the tenth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eleventh Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. All Er–Er bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(AlNi)5 by Materials Project

Er2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.08 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.27 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.27 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.02–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the fifth Er site, Er is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.75–3.29 Å. In the sixth Er site, Er is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.76–3.31 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.43 Å) and four longer (2.47 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are three shorter (2.39 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are three shorter (2.38 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.47 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.48 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.49 Å. There are three shorter (2.39 Å) and one longer (2.44 Å) Ni–Al bond lengths. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.43 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.46 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.54–2.60 Å. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.53–2.60 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Er and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca20Er10F69 by Materials Project

Ca20Er10F69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.89 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.81 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.93 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.60 Å. In the fifth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.95 Å. In the sixth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.84 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.91 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.58 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.43 Å. In the tenth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.37 Å. In the eleventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.36 Å. There are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.22–3.00 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the fourth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the fifth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. There are thirty-five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the second F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fifth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the sixth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the seventh F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa3Er tetrahedra, and edges with four FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the tenth F site, F is bonded in a distorted bent 150 degrees geometry to two Er atoms. In the eleventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the twelfth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the thirteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the fifteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the sixteenth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the seventeenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the twenty-first F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-second F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the twenty-fourth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the twenty-fifth F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-sixth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-seventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twenty-eighth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the twenty-ninth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa2Er2 tetrahedra and edges with five FCa3Er tetrahedra. In the thirtieth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirty-first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the thirty-second F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa4 tetrahedra, and edges with four FCa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. In the thirty-third F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fifth F site, F is bonded to six Er atoms to form corner-sharing FEr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Er9(MnBi2)2 by Materials Project

Er9Ho3(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the second Er site, Er is bonded to two equivalent Mn and two Bi atoms to form distorted corner-sharing ErMn2Bi2 tetrahedra. Both Er–Mn bond lengths are 2.87 Å. Both Er–Bi bond lengths are 3.23 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the seventh Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the ninth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to seven Er and two equivalent Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to five Er and four Ho atoms. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom.

36 MATERIALS SCIENCE↗