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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

MEASURING THERMALLY-INDUCED DISTORTION OF LARGE-SCALE COMPOSITE PRINTED STRUCTURES USING DIGITAL IMAGE CORRELATION

Additive manufacturing (AM) gives designers the ability to create complex part geometries without several of the limitations of traditional manufacturing. Large-Scale AM (LSAM) allows the creation of large composite structures and is a popular area of composite tooling research. Fiber-reinforced polymers are common feedstock for LSAM tooling but introduce anisotropic thermomechanical properties that can lead to the warpage of tools at autoclave conditions. Digital image correlation (DIC) has been used to measure the coefficient of thermal expansion (CTE) of LSAM parts using a novel DIC Oven design. This method was utilized to measure the CTE of LSAM structures printed using different fiber-reinforced materials and multiple geometries. Specifically, glass fiber ABS (GF-ABS) and carbon fiber ABS (CF-ABS) samples were compared as well as cube and plate geometries for each material. The temperature profile over time was also evaluated to determine how rapidly the strain of the sample increased as temperature of the DIC Oven was increased. A thermal model was developed to predict temperature profiles for various samples and identify when the samples had reached thermal equilibrium.

Corum, Tyler↗
DOE OSTI2024

Seals for managing thermal distortion in a turbomachine and methods for building the same

A seal assembly for a component of a turbomachine and method of assembly thereof is provided. The seal assembly includes at least one mating face positioned adjacent to the component and a seal coupled to the mating face. The seal includes an outer shell defining an interior space; an inner matrix filling the interior space comprising a plurality of unit cells comprising one or more metamaterials, wherein at least a portion of the plurality of unit cells are identical, and wherein the plurality of unit cells are repeated throughout the inner matrix; and one or more support struts extending throughout the inner matrix. The method of building the seal assembly may include selecting a first material for the outer shell and selecting the one or more metamaterials for the inner matrix based on the first material.

Trivedi, Deepak↗
DOE OSTI2020

Materials Data on Y2Zr24O51 by Materials Project

Y2Zr24O51 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.42 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.09 Å) and four longer (2.37 Å) Y–O bond lengths. There are twenty-four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.33 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.42 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.44 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.09 Å) and four longer (2.45 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the tenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.45 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the seventeenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the eighteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the nineteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the twentieth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the twenty-first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the twenty-second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the twenty-third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the twenty-fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five OY2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form distorted OY2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five OY2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fortieth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Zr2 tetrahedra. In the forty-first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with six OY4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fiftieth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fifty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb25S48 by Materials Project

Nb25S48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Nb+3.84+ sites. In the first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.49–2.56 Å. In the second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Nb–S bond distances ranging from 2.47–2.50 Å. In the third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the seventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the eighth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.48 Å) and two longer (2.49 Å) Nb–S bond lengths. In the ninth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.53 Å. In the tenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.45–2.52 Å. In the eleventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twelfth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the thirteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fourteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fifteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.44–2.52 Å. In the seventeenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the eighteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the nineteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the twentieth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.64 Å. In the twenty-first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.55 Å. In the twenty-second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the twenty-third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twenty-fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the twenty-fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-first S2- site, S2- is bonded to four Nb+3.84+ atoms to form edge-sharing SNb4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fortieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the forty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the forty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi23O40 by Materials Project

MgTi23O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. There are twenty-three inequivalent Ti+3.39+ sites. In the first Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the second Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the third Ti+3.39+ site, Ti+3.39+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fourth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fifth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. In the sixth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.21 Å. In the seventh Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the eighth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.24 Å. In the ninth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.20 Å. In the tenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the eleventh Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the twelfth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the fourteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fifteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. In the seventeenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the eighteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. In the nineteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.21 Å. In the twentieth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the twenty-first Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the twenty-second Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the twenty-third Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.39+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.39+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.39+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-eighth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-ninth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16S16O59 by Materials Project

Ba16S16O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. In the sixth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.32 Å. In the eighth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.31 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the tenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. In the twelfth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. In the thirteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.43 Å. In the fourteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.32 Å. In the fifteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.44 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are sixteen inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.54–1.56 Å. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the thirteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. In the fourteenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) S–O bond length. In the sixteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fiftieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to three Ba and one S atom. In the fifty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta27S50 by Materials Project

Ta27S50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ta+3.70+ sites. In the first Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the second Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the third Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the fourth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fifth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ta–S bond distances ranging from 2.47–2.49 Å. In the sixth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the seventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the eighth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the ninth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the tenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. In the eleventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the twelfth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–S bond distances ranging from 2.46–2.49 Å. In the thirteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the fourteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the fifteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the sixteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the seventeenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the eighteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the nineteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the twentieth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the twenty-first Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the twenty-second Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ta–S bond distances ranging from 2.46–2.49 Å. In the twenty-third Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.38–2.62 Å. In the twenty-fourth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the twenty-fifth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the twenty-sixth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the twenty-seventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.38–2.60 Å. There are fifty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fourth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-second S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the twenty-third S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the fortieth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the forty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the forty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the forty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-fifth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the forty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the forty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fiftieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Nb20O60 by Materials Project

Li17Nb20O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the twelfth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. There are twenty inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the nineteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the twentieth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the nineteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirtieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fortieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Nb14ZnO42 by Materials Project

Li12Nb14ZnO42 is Ilmenite-derived structured and 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the second 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 2.08–2.31 Å. In the third 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 2.06–2.33 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 2.08–2.31 Å. In the fifth 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 2.09–2.32 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 2.08–2.32 Å. In the seventh 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 2.05–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the ninth 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 2.08–2.30 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 2.07–2.31 Å. In the eleventh 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 2.08–2.30 Å. In the twelfth 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 2.08–2.33 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.31 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb8O24 by Materials Project

Li7Nb8O24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the twelfth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. There are sixteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.24 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the thirtieth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fortieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-third O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the forty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-seventh O site, O is b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Nb14ZnO42 by Materials Project

Li12Nb14ZnO42 is Ilmenite-derived structured and 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the second 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 2.09–2.31 Å. In the third 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 2.08–2.33 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 2.07–2.31 Å. In the fifth 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 2.05–2.31 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 2.08–2.33 Å. In the seventh 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 2.08–2.30 Å. In the eighth 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 2.08–2.32 Å. In the ninth 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 2.08–2.31 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 2.08–2.31 Å. In the eleventh 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 2.08–2.31 Å. In the twelfth 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 2.08–2.31 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.30 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb26O53 by Materials Project

Sb26O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sb+4.08+ sites. In the first Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. In the second Sb+4.08+ site, Sb+4.08+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–1.98 Å. In the third Sb+4.08+ site, Sb+4.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the fifth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.26 Å. In the sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.67 Å. In the seventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.23 Å) Sb–O bond lengths. In the eighth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the ninth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the tenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the eleventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.24 Å. In the twelfth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the thirteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.25 Å. In the fourteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the fifteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.30 Å. In the sixteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventeenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.25 Å. In the eighteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the nineteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the twentieth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.27 Å. In the twenty-first Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the twenty-second Sb+4.08+ site, Sb+4.08+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the twenty-third Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. In the twenty-fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the twenty-fifth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. In the twenty-sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.74 Å. There are fifty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb+4.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb+4.08+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb+4.08+ and one O2- atom. The O–O bond length is 1.46 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.08+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.08+ and one O2- atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb+4.08+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fiftieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the fifty-first O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-second O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf23Se25 by Materials Project

Hf23Se25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.78 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.79 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the ninth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the tenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. In the eleventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the twelfth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the thirteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the fourteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fifteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the sixteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the seventeenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the eighteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.77 Å. In the nineteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the twentieth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the twenty-third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. There are twenty-five inequivalent Se sites. In the first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and a faceface with one SeHf6 pentagonal pyramid. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the third Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with two SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the sixth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the seventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the eighth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the ninth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the tenth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the eleventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twelfth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the thirteenth Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the fourteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the fifteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, corners with two equivalent SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the sixteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the seventeenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and faces with two SeHf6 pentagonal pyramids. In the eighteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and a faceface with one SeHf6 pentagonal pyramid. In the nineteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twentieth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with two SeHf5 trigonal bipyramids, edges with two SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and faces with two SeHf6 pentagonal pyramids. In the twenty-first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with four SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the twenty-second Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the twenty-third Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twenty-fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twenty-fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHO2 by Materials Project

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.40 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.37 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr19O40 by Materials Project

Zr19O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.50 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.43 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.47 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.43 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.47 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.50 Å. In the tenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.54 Å. In the eleventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the twelfth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.43 Å. In the thirteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.57 Å. In the fourteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.46 Å. In the fifteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the sixteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.49 Å. In the seventeenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the eighteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the nineteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. There are forty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the twenty-third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the twenty-seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirtieth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-third O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirty-sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fortieth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8BC7O40 by Materials Project

Sr16Cu8BC7O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.18 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the eleventh Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids and faces with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.75 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.69 Å. There are eight inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the sixth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. In the seventh Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the eighth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are seven inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the fortieth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗