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DOE OSTI2020

Materials Data on Mn26As18CO57 by Materials Project

Mn26CAs18O57 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. In the third Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.29 Å. In the fourth Mn site, Mn is bonded to six O atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.29 Å. In the fifth Mn site, Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.26 Å) Mn–O bond lengths. In the sixth Mn site, Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.26 Å) Mn–O bond lengths. In the seventh Mn site, Mn is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mn–O bond distances ranging from 2.10–2.35 Å. In the eighth Mn site, Mn is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) As–O bond length. In the second As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.79–1.83 Å. In the third As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fourth As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.85 Å. In the sixth As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) As–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the second O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mn and one As atom. In the fifth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the sixth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the seventh O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the eighth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the ninth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the tenth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the eleventh O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the twelfth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one As atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the seventeenth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the eighteenth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As tetrahedra. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Mn and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4ZrCo25 by Materials Project

Ce4ZrCo25 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.22 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.16 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.15 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.22 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.75–3.15 Å. There are twenty-five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.86 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.87 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.79 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.45 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. All Co–Co bond lengths are 2.45 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.48 Å. In the twelfth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifteenth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form CoZr4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoZr4Co8 cuboctahedra, and faces with ten CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the sixteenth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the seventeenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the nineteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the twentieth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the twenty-first Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. In the twenty-second Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-third Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fourth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fifth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.10–2.36 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.90–2.22 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.88–2.20 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.86–2.23 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.89–2.16 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHfMg30O32 by Materials Project

CaMg30HfO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.27 Å) Ca–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.23 Å) Hf–O bond lengths. There are sixteen inequivalent O sites. In the first O site, O is bonded to one Ca and five Mg atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.15 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.15 Å. In the fifth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O site, O is bonded to one Ca, four equivalent Mg, and one Hf atom to form OCaHfMg4 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.08 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.15 Å. In the thirteenth O site, O is bonded to one Ca and five Mg atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.14 Å) and two longer (2.20 Å) O–Mg bond lengths. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.18 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Mg bond length is 2.17 Å. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.13–2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.31 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.22 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.27 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.23 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.42 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are twenty 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. 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 1.02 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.65 Å) H–O bond length. 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 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.36 Å) H–O bond length. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth 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 twentieth 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-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Si9As16 by Materials Project

Ca11Si9As16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.06 Å. In the second Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ca–As bond distances ranging from 2.97–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.09 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–As bond distances ranging from 2.96–3.16 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.12 Å. In the sixth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.97–3.16 Å. In the seventh Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.97–3.17 Å. In the eighth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–As bond distances ranging from 2.99–3.17 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ca–As bond distances ranging from 2.94–3.12 Å. In the tenth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ca–As bond distances ranging from 2.96–3.11 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ca–As bond distances ranging from 2.96–3.13 Å. There are nine inequivalent Si+2.22+ sites. In the first Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.35–2.42 Å. In the second Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.47 Å. In the third Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.36–2.43 Å. In the fourth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.35–2.42 Å. In the fifth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–As bond lengths. In the sixth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.41 Å. In the seventh Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.41 Å. In the eighth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.44 Å. In the ninth Si+2.22+ site, Si+2.22+ is bonded in a 2-coordinate geometry to five As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.70–3.04 Å. There are sixteen inequivalent As+2.62- sites. In the first As+2.62- site, As+2.62- is bonded in a 6-coordinate geometry to three Ca2+ and three Si+2.22+ atoms. In the second As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with eight AsCa4Si2 octahedra and edges with eight AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the third As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form a mixture of corner and edge-sharing AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the fourth As+2.62- site, As+2.62- is bonded to three Ca2+ and three Si+2.22+ atoms to form distorted AsCa3Si3 octahedra that share corners with four AsCa5Si octahedra, edges with five AsCa4Si2 octahedra, and edges with two equivalent AsCa3Si2 square pyramids. The corner-sharing octahedra tilt angles range from 3–83°. In the fifth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with four AsCa4Si2 octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with nine AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form a mixture of corner and edge-sharing AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the seventh As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa5Si octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with ten AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the eighth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa5Si octahedra, a cornercorner with one AsCa3Si2 square pyramid, and edges with seven AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the ninth As+2.62- site, As+2.62- is bonded to three Ca2+ and two Si+2.22+ atoms to form distorted AsCa3Si2 square pyramids that share corners with eight AsCa4Si2 octahedra and edges with three AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–96°. In the tenth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form a mixture of corner and edge-sharing AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the eleventh As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with eight AsCa5Si octahedra and edges with eight AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the twelfth As+2.62- site, As+2.62- is bonded in a 5-coordinate geometry to three Ca2+ and three Si+2.22+ atoms. In the thirteenth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with four AsCa4Si2 octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with nine AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the fourteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa4Si2 octahedra and edges with nine AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–92°. In the fifteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with seven AsCa4Si2 octahedra, edges with nine AsCa4Si2 octahedra, and an edgeedge with one AsCa3Si2 square pyramid. The corner-sharing octahedra tilt angles range from 3–92°. In the sixteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa4Si2 octahedra, a cornercorner with one AsCa3Si2 square pyramid, and edges with seven AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 1.91–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.48 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 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 0.97 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 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu64O by Materials Project

Cu64O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.61 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.58 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.59 Å. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. In the seventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are four shorter (2.56 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.54 Å) and five longer (2.56 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.41–2.64 Å. In the tenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.38–2.61 Å. The Cu–O bond length is 1.86 Å. In the eleventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.59 Å. In the twelfth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the thirteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the fourteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the fifteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.58 Å. In the sixteenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are one shorter (2.40 Å) and two longer (2.63 Å) Cu–Cu bond lengths. The Cu–O bond length is 1.87 Å. In the seventeenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the eighteenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.61 Å. In the nineteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Cu–Cu bond lengths. In the twentieth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-two CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are one shorter (2.56 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the twenty-first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the twenty-second Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Cu bond lengths. In the twenty-third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.45 Å. In the twenty-fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. The Cu–Cu bond length is 2.55 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with twelve CuCu12 cuboctahedra and edges with twelve CuCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. All Fe–O bond lengths are 1.94 Å. All Fe–F bond lengths are 2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. The Fe–F bond length is 2.21 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. Both Fe–F bond lengths are 2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.87 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.27 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.17 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.90 Å) and one longer (1.94 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.23 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Fe–F bond distances ranging from 2.01–2.05 Å. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All Fe–O bond lengths are 1.95 Å. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.15 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.92 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.19 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.19 Å) Fe–F bond lengths. In the thirteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Fe–O bond lengths are 1.93 Å. There are one shorter (2.14 Å) and two longer (2.16 Å) Fe–F bond lengths. In the fourteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.93 Å) and one longer (1.98 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.14 Å) Fe–F bond lengths. In the fifteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.10 Å) and one longer (2.15 Å) Fe–F bond lengths. In the sixteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.09 Å) and one longer (2.17 Å) Fe–F bond lengths. In the seventeenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is one shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.22 Å) Fe–F bond lengths. In the eighteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.15 Å) Fe–F bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–2.88 Å. In the second Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.86 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.76 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.82 Å. In the ninth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.96 Å. In the eleventh Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.79–2.96 Å. In the twelfth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Zr–As bond lengths. In the thirteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Zr–As bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.80 Å. In the sixteenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.97–3.11 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the tenth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3S5 by Materials Project

Nb3S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the second Nb+3.33+ site, Nb+3.33+ 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 2.47–2.54 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Nb–S bond distances ranging from 2.42–2.54 Å. In the fourth Nb+3.33+ site, Nb+3.33+ 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 2.46–2.53 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Nb–S bond distances ranging from 2.43–2.51 Å. In the sixth Nb+3.33+ site, Nb+3.33+ 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 seventh Nb+3.33+ site, Nb+3.33+ 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 eighth Nb+3.33+ site, Nb+3.33+ 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 ninth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Nb–S bond distances ranging from 2.45–2.53 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Nb–S bond distances ranging from 2.44–2.54 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ 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 2.37–2.58 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ 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 2.39–2.60 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nb+3.33+ atoms to form distorted corner-sharing SNb4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.33+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the twelfth S2- site, S2- is bonded to four Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the fifteenth S2- site, S2- is bonded to four Nb+3.33+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd3F17 by Materials Project

Ba4Nd3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.22 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.42 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.56 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.44 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.56 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa2Nd2 tetrahedra and edges with six FBa3Nd tetrahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form FBa2Nd2 tetrahedra that share corners with ten FBa3Nd tetrahedra and edges with four FBa2Nd2 tetrahedra. In the fifth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the eighth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form FBa2Nd2 tetrahedra that share corners with ten FBa3Nd tetrahedra and edges with four FBa2Nd2 tetrahedra. In the ninth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nd3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Nd3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Nd2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nd3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form distorted FBa3Nd tetrahedra that share corners with eleven FBa3Nd tetrahedra and edges with five FBa2Nd2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted water-like geometry to two Nd3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form distorted FBa3Nd tetrahedra that share corners with eleven FBa2Nd2 tetrahedra and edges with five FBa3Nd tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Nd3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of edge and corner-sharing FBa2Nd2 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Nd3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Nd3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Nd3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form FBa3Nd tetrahedra that share corners with eleven FBa3Nd tetrahedra and edges with five FBa2Nd2 tetrahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Nd2 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of edge and corner-sharing FBa2Nd2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form FBa3Nd tetrahedra that share corners with eleven FBa4 tetrahedra and edges with five FBa2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.69 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.61 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.67 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are nine inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the second Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.44 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.56 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.54 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. In the eighth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHfSc3 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHf2Sc2 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHf2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with four OHf2Sc2 tetrahedra, corners with two equivalent OHf2Sc2 trigonal pyramids, and edges with four OHfSc3 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Zr3O12 by Materials Project

Zr3Yb4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one YbO7 hexagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.58 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.59 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.60 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.76 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.09–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 hexagonal pyramid, a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, edges with two equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.26 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with two OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with nine OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with seven OYb3Zr tetrahedra and edges with five OYb2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the eighteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twentieth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-seventh O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.05 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. In the eighth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share an edgeedge with one CaO6 octahedra and edges with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.69 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.49 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.71 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. There are eighteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.57 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the seventh Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.54 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the eleventh Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the twelfth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the thirteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fourteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.80 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the forty-ninth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPb8F19 by Materials Project

NdPb8F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.34–2.80 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.66 Å. In the seventh Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.59 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to four Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the thirteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Nb12O36 by Materials Project

Li11Nb12O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 2.04–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.04 Å) and three longer (2.45 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 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 2.03–2.45 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 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 2.04–2.46 Å. In the seventh Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the eighth Li site, Li is bonded in a distorted trigonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.58 Å. In the tenth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. There are twelve 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 35–38°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 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 38–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 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 38–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 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 37–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 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 29–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the tenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of Nb–O bond distances ranging from 1.94–2.11 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the second O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the third O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the sixth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the eighth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the ninth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the fifteenth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the twenty-first O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the twenty-second O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Li and two Nb atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm25Ni49P33 by Materials Project

Sm25Ni49P33 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fifteen inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. There are two shorter (3.05 Å) and two longer (3.06 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the sixth Sm site, Sm is bonded to six Ni and six P atoms to form face-sharing SmNi6P6 cuboctahedra. All Sm–Ni bond lengths are 3.01 Å. All Sm–P bond lengths are 2.99 Å. In the seventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the eighth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the eleventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the twelfth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the thirteenth Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. All Sm–P bond lengths are 3.05 Å. In the fourteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. In the fifteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted single-bond geometry to two Sm, four Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.17 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the fourth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the tenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.50 Å. In the eleventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the twelfth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fifteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixteenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the nineteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the twentieth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-second Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. There are nineteen inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the tenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventeenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the nineteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms.

36 MATERIALS SCIENCE↗