Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “equivalent”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are three shorter (2.06 Å) and three longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are three shorter (2.11 Å) and three longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.10 Å) and three longer (2.23 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are three shorter (2.11 Å) and three longer (2.25 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.10 Å) and three longer (2.24 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are three shorter (1.95 Å) and three longer (2.40 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. All Li–O bond lengths are 2.09 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are three shorter (1.99 Å) and three longer (2.04 Å) Mn–O bond lengths. 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are three shorter (2.03 Å) and three longer (2.04 Å) Mn–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (2.01 Å) and three longer (2.05 Å) Co–O bond lengths. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are three shorter (1.99 Å) and three longer (2.03 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.02 Å) and three longer (2.03 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are three shorter (2.04 Å) and three longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are three shorter (2.03 Å) and three longer (2.27 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (2.08 Å) and three longer (2.22 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.10 Å) and three longer (2.18 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are three shorter (2.04 Å) and three longer (2.25 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are three shorter (1.94 Å) and three longer (2.39 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Li–O bond lengths are 2.11 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (1.99 Å) and three longer (2.02 Å) Mn–O bond lengths. 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.02 Å) and three longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.01 Å) and three longer (2.07 Å) Co–O bond lengths. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.02 Å) and three longer (2.05 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.04 Å) and three longer (2.07 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. 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 corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth 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 two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Fe–O bond distances ranging from 2.14–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.07–2.24 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cr13Se23 by Materials Project

Na4Cr13Se23 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.90–3.06 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with seven CrSe6 octahedra, corners with two equivalent CrSe5 square pyramids, edges with two equivalent CrSe6 octahedra, edges with two equivalent NaSe6 pentagonal pyramids, an edgeedge with one CrSe5 square pyramid, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Na–Se bond distances ranging from 2.99–3.09 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.01 Å. There are thirteen inequivalent Cr+3.23+ sites. In the first Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with eight CrSe6 octahedra, corners with two equivalent CrSe5 square pyramids, edges with two equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.45–2.65 Å. In the second Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the third Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.58 Å. In the fourth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.62 Å. In the fifth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.46–2.67 Å. In the sixth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.55–2.57 Å. In the seventh Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.45–2.68 Å. In the eighth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, a cornercorner with one NaSe6 pentagonal pyramid, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.52–2.58 Å. In the ninth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.51–2.57 Å. In the tenth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with four CrSe6 octahedra, edges with two equivalent NaSe6 pentagonal pyramids, and edges with two equivalent CrSe5 square pyramids. There are a spread of Cr–Se bond distances ranging from 2.48–2.71 Å. In the eleventh Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent NaSe6 pentagonal pyramids, edges with six CrSe6 octahedra, and a faceface with one NaSe6 pentagonal pyramid. There are a spread of Cr–Se bond distances ranging from 2.49–2.59 Å. In the twelfth Cr+3.23+ site, Cr+3.23+ is bonded to five Se2- atoms to form CrSe5 square pyramids that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, edges with two equivalent CrSe6 octahedra, an edgeedge with one NaSe6 pentagonal pyramid, and edges with two equivalent CrSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Se bond distances ranging from 2.42–2.57 Å. In the thirteenth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.50–2.59 Å. There are twenty-three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.23+ atoms to form distorted SeCr5 square pyramids that share corners with two equivalent SeNaCr3 trigonal pyramids, edges with two equivalent SeCr5 square pyramids, edges with two equivalent SeNa2Cr3 trigonal bipyramids, and an edgeedge with one SeNaCr3 trigonal pyramid. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cr+3.23+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.23+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.23+ atoms to form SeNa2Cr3 square pyramids that share corners with two equivalent SeCr5 square pyramids, corners with two equivalent SeNa2Cr3 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, edges with three SeNa2Cr3 square pyramids, and an edgeedge with one SeNa2Cr3 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.23+ atoms. In the sixth Se2- site, Se2- is bonded to five Cr+3.23+ atoms to form distorted SeCr5 square pyramids that share corners with two equivalent SeCr5 square pyramids, corners with three SeNaCr3 trigonal pyramids, edges with three SeCr5 square pyramids, edges with two equivalent SeNa2Cr3 trigonal bipyramids, and an edgeedge with one SeNaCr3 trigonal pyramid. In the seventh Se2- site, Se2- is bonded to one Na1+ and three Cr+3.23+ atoms to form SeNaCr3 trigonal pyramids that share corners with five SeCr5 square pyramids, corners with two equivalent SeNa2Cr3 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, an edgeedge with one SeCr5 square pyramid, and edges with two equivalent SeNa2Cr3 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Cr+3.23+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.23+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.23+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.23+ atoms to form distorted SeNa2Cr3 trigonal bipyramids that share corners with two equivalent SeNa2Cr3 square pyramids, corners with two equivalent SeNaCr3 trigonal pyramids, edges with three SeNa2Cr3 square pyramids, edges with two equivalent SeNa2Cr3 trigonal bipyramids, and edges with two equivalent SeNaCr3 trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.23+ atoms to form SeNa3Cr3 octahedra that share a cornercorner with one SeCr5 square pyramid, corners with two equivalent SeNaCr3 trigonal pyramids, and edges with four SeNa3Cr3 octahedra. In the thirteenth Se2- site, Se2- is bonded to five Cr+3.23+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeNa3Cr3 octahedra, corners with four SeNa2Cr3 square pyramids, and edges with four SeNa2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.23+ atoms. In the fifteenth Se2- site, Se2- is bonded to one Na1+ and three Cr+3.23+ atoms to form SeNaCr3 trigonal pyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with two equivalent SeCr5 square pyramids, corners with two equivalent SeNa2Cr3 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, and an edgeedge with one SeCr5 square pyramid. The corner-sharing octahedral tilt angles are 39°. In the sixteenth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.23+ atoms to form SeNa3Cr3 octahedra that share corners with two equivalent SeNa2Cr3 trigonal bipyramids and edges with four SeNa3Cr3 octahedra. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.23+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.23+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Cr+3.23+ atoms. In the twentieth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.23+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Cr+3.23+ atoms. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.23+ atoms. In the twenty-third Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.23+ atoms to form distorted SeNa2Cr3 trigonal bipyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with two equivalent SeNaCr3 trigonal pyramids, edges with two equivalent SeCr5 square pyramids, and edges with two equivalent SeNa2Cr3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMg14O15 by Materials Project

RbLiMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–2.84 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.03–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.29 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are three shorter (2.11 Å) and two longer (2.12 Å) Mg–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form distorted OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent OLi2Mg3 square pyramids, edges with two equivalent OLiMg5 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four OLiMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, a cornercorner with one OMg5 trigonal bipyramid, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mg2+ atoms to form OLi2Mg3 square pyramids that share corners with four OMg6 octahedra, corners with four OMg5 square pyramids, and edges with six OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–82°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OLi2Mg3 square pyramids, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 64°. In the ninth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four equivalent OLiMg5 octahedra, edges with six OLiMg5 octahedra, and edges with five OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(WO3)20 by Materials Project

Na7(WO3)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.80 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.78 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.81 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.78 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.82 Å. There are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to two W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two W atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two W atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a linear geometry to two W atoms. In the thirty-second O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fifth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirty-ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fortieth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3P2 by Materials Project

NbNi3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 trigonal bipyramids that share a cornercorner with one NbP5 square pyramid, corners with three equivalent NiP5 square pyramids, corners with six NiP4 tetrahedra, corners with two equivalent NiP5 trigonal bipyramids, corners with four equivalent NbP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with six NiP4 tetrahedra, an edgeedge with one NiP5 trigonal bipyramid, and edges with four NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.51–2.58 Å. In the second Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 square pyramids that share corners with three equivalent NiP5 square pyramids, corners with six NiP4 tetrahedra, a cornercorner with one NbP5 trigonal bipyramid, corners with six NiP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with two equivalent NbP5 square pyramids, edges with six NiP4 tetrahedra, and edges with three NiP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.50–2.57 Å. In the third Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 trigonal bipyramids that share corners with two equivalent NiP5 square pyramids, corners with six NiP4 tetrahedra, corners with four equivalent NbP5 trigonal bipyramids, corners with four NiP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with six NiP4 tetrahedra, an edgeedge with one NiP5 trigonal bipyramid, and edges with four NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.51–2.58 Å. There are nine inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NbP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two NiP4 tetrahedra, edges with two equivalent NbP5 trigonal bipyramids, and edges with four NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.16–2.37 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NbP5 square pyramids, edges with two equivalent NiP5 square pyramids, edges with two NiP4 tetrahedra, and edges with two equivalent NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.24–2.40 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NbP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NbP5 square pyramids, edges with two equivalent NiP5 square pyramids, edges with two NiP4 tetrahedra, and edges with two equivalent NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.15–2.34 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two NiP4 tetrahedra, edges with two equivalent NiP5 trigonal bipyramids, and edges with four NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.22–2.43 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NbP5 square pyramids, edges with two NiP4 tetrahedra, and edges with four NiP5 trigonal bipyramids. There are three shorter (2.29 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NbP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NiP5 square pyramids, edges with two NiP4 tetrahedra, and edges with four NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.21–2.47 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with two equivalent NbP5 square pyramids, corners with six NiP4 tetrahedra, corners with three equivalent NiP5 trigonal bipyramids, corners with five NbP5 trigonal bipyramids, an edgeedge with one NbP5 square pyramid, edges with six NiP4 tetrahedra, edges with two NbP5 trigonal bipyramids, and edges with three NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.34–2.53 Å. In the eighth Ni+1.33+ site, Ni+1.33+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with three equivalent NbP5 square pyramids, corners with six NiP4 tetrahedra, corners with two equivalent NiP5 trigonal bipyramids, corners with five NbP5 trigonal bipyramids, an edgeedge with one NbP5 square pyramid, edges with two equivalent NiP5 square pyramids, edges with six NiP4 tetrahedra, an edgeedge with one NiP5 trigonal bipyramid, and edges with two NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.55 Å. In the ninth Ni+1.33+ site, Ni+1.33+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with two equivalent NiP5 square pyramids, corners with four equivalent NbP5 square pyramids, corners with six NiP4 tetrahedra, a cornercorner with one NbP5 trigonal bipyramid, corners with three equivalent NiP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with two equivalent NbP5 square pyramids, edges with six NiP4 tetrahedra, and edges with three NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.35–2.54 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Ni+1.33+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Nb2+ and five Ni+1.33+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Ni+1.33+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Nb2+ and five Ni+1.33+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to one Nb2+ and eight Ni+1.33+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two Nb2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb3Se3S13 by Materials Project

Cu2Pb3Bi8Se3S13 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four S2- atoms to form PbSe2S4 octahedra that share corners with two BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with four BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Pb–Se bond lengths are 3.04 Å. There are a spread of Pb–S bond distances ranging from 2.95–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and six S2- atoms. Both Pb–Se bond lengths are 3.06 Å. There are a spread of Pb–S bond distances ranging from 2.85–3.64 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Bi–Se bond lengths are 2.84 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Bi–Se bond lengths are 2.85 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 8–56°. The Bi–Se bond length is 3.02 Å. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded to two Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are one shorter (2.90 Å) and one longer (3.03 Å) Bi–Se bond lengths. There are two shorter (2.72 Å) and two longer (3.04 Å) Bi–S bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSe2S4 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Bi–S bond distances ranging from 2.69–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSeS5 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.59 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.57 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share corners with two equivalent SBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SBiPb4 square pyramid, edges with two equivalent SeBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SeBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with two equivalent SeBiPb4 square pyramids, corners with three SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with five SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SeBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eleventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the twelfth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the thirteenth S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 square pyramids that share corners with two equivalent SeBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SeBiPb4 square pyramid, edges with two equivalent SBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuCO3 by Materials Project

LiCuCO3 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.23 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.26 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.21 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.22 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMoWO6 by Materials Project

KNaWMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four WO6 octahedra, and faces with four MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.88 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.10 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.88–2.06 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.01–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W4+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four equivalent OK4MoW octahedra, and faces with four equivalent OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+, one W4+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with sixteen OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twelve OK4W2 octahedra, edges with four equivalent OK4MoW octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W4+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W4+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.25 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.14–2.25 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.08 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the second Mn2+ site, Mn2+ 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.97–2.11 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 2.01–2.10 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.99–2.14 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NbNi9 by Materials Project

Ti2NbNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are three shorter (2.55 Å) and nine longer (2.56 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.60 Å. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.60 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.59 Å) Nb–Ni bond lengths. In the third Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with twelve NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Nb–Ni bond lengths. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded to two Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the fifth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the seventh Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the ninth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. In the twelfth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. In the thirteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.58 Å. In the fourteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. In the fifteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Bi2(TeSe)3 by Materials Project

Cd2Bi2(TeSe)3 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CdTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent CdTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–Te bond lengths are 2.96 Å. All Cd–Se bond lengths are 2.96 Å. In the second Cd2+ site, Cd2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CdTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent SeBi3Te3 octahedra, edges with three equivalent BiTe3Se3 octahedra, edges with three equivalent SeBi3Te3 octahedra, and edges with six equivalent CdTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. All Cd–Te bond lengths are 2.91 Å. All Cd–Se bond lengths are 3.01 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent CdTe3Se3 octahedra, edges with three equivalent CdTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Te bond lengths are 3.09 Å. All Bi–Se bond lengths are 3.08 Å. In the second Bi4+ site, Bi4+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent CdTe3Se3 octahedra, corners with three equivalent TeCd3Se3 octahedra, edges with three equivalent CdTe3Se3 octahedra, edges with three equivalent TeCd3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are three shorter (2.91 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.46 Å. In the second Te2- site, Te2- is bonded to three equivalent Cd2+ and three equivalent Se2- atoms to form distorted TeCd3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeCd3Bi3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeCd3Bi3 octahedra, and edges with six equivalent TeCd3Se3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. All Te–Se bond lengths are 3.60 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi4+ and three equivalent Te2- atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi4+ and three equivalent Te2- atoms to form distorted SeBi3Te3 octahedra that share corners with three equivalent CdTe3Se3 octahedra, corners with three equivalent SeCd3Bi3 octahedra, edges with three equivalent CdTe3Se3 octahedra, and edges with nine SeBi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Bi4+ atoms to form a mixture of corner and edge-sharing SeCd3Bi3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Bi4+ atoms to form SeCd3Bi3 octahedra that share corners with three equivalent TeCd3Se3 octahedra, edges with three equivalent TeCd3Se3 octahedra, and edges with six equivalent SeCd3Bi3 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeY3Fe2(Cu2O9)2 by Materials Project

Sr4CeY3Fe2(Cu2O9)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.64 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.60 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is three shorter (1.93 Å) and two longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.97 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+2.25+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu+2.25+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4FeCu octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu+2.25+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, and an edgeedge with one OY4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the fourteenth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the sixteenth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.25+ atoms to form distorted OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn7O18 by Materials Project

Li4Ti2Mn7O18 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. There are eight inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.91 Å) and four longer (2.08 Å) Mn–O bond length. In the second Mn+3.43+ site, Mn+3.43+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are four shorter (1.99 Å) and one longer (2.08 Å) Mn–O bond lengths. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (2.07 Å) Mn–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.43+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with six OLiTiMn2 trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.43+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.43+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.43+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti2Mn trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.43+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, edges with three equivalent OLi2Mn3 trigonal bipyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.43+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.43+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with four OLiMn3 trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Fe3(TeO8)2 by Materials Project

Li4Cr3Fe3(TeO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CrO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.81–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.81–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four FeO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. There are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.08 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Te–O bond distances ranging from 2.05–2.15 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Te–O bond distances ranging from 2.07–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Te4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Te4+ atom to form distorted OLiCr2Te tetrahedra that share corners with two equivalent OLiCr2Fe tetrahedra, corners with three OLiCrFe2 trigonal pyramids, and edges with three OLiCr2Fe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with three equivalent OLiCr2Fe tetrahedra, corners with two equivalent OLiCrFeTe trigonal pyramids, an edgeedge with one OLiCr2Te tetrahedra, and edges with two equivalent OLiCrFeTe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with two equivalent OLiCr2Te tetrahedra and corners with seven OLiCr2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two equivalent Fe3+ atoms to form corner-sharing OLiCrFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, one Fe3+, and one Te4+ atom to form distorted OLiCrFeTe trigonal pyramids that share corners with three OLiCr2Te tetrahedra, corners with two OLiCrFe2 trigonal pyramids, an edgeedge with one OLiCr2Te tetrahedra, and edges with two OLiCr2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+3.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Te4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, one Fe3+, and one Te4+ atom to form distorted OLiCrFeTe trigonal pyramids that share corners with two equivalent OLiCrFe2 tetrahedra, corners with two OLiCrFeTe trigonal pyramids, and edges with two OLiCrFeTe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two equivalent Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with four OLiCr2Te tetrahedra, corners with two equivalent OLiCrFeTe trigonal pyramids, and edges with two equivalent OLiCrFeTe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeBO3 by Materials Project

LiFeBO3 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.05–2.47 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six FeO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. There are nine inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are two shorter (1.98 Å) and two longer (2.14 Å) Fe–O bond lengths. In the sixth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the seventh Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the eighth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the ninth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. There are nine inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Nb(WO4)3 by Materials Project

K2Na2Nb(WO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.84 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.00–2.10 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with six OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK2Na2W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with fourteen OK2Na2W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with six OK4NbW octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form a mixture of distorted face, edge, and corner-sharing OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with fourteen OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with ten OK2Na2W2 octahedra, edges with two equivalent ONa4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the ninth O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with sixteen OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom.

36 MATERIALS SCIENCE↗