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Materials Data on Mn27Nb13O60 by Materials Project

Nb13Mn27O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with eight MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are twenty-seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the eighth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, edges with three NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–O bond distances ranging from 1.99–2.30 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with six NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form a mixture of face, edge, and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with eight MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the twenty-first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the twenty-second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mn–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the twenty-fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. In the twenty-fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twenty-sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the twenty-seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.60 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the third O site, O is bonded to two Nb and two Mn atoms to form distorted edge-sharing OMn2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nb and two Mn atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Bi11O24 by Materials Project

Dy5Bi11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Dy–O bond distances ranging from 2.28–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Dy–O bond distances ranging from 2.29–2.38 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.31 Å) and two longer (2.32 Å) Dy–O bond lengths. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Dy–O bond distances ranging from 2.30–2.35 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.31 Å) and three longer (2.32 Å) Dy–O bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Dy–O bond distances ranging from 2.31–2.34 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Dy–O bond distances ranging from 2.30–2.33 Å. There are twenty-two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.50 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.51 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. In the sixteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.31–2.51 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the twenty-second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi trigonal pyramids that share corners with two ODy2Bi2 tetrahedra, corners with ten ODyBi3 trigonal pyramids, an edgeedge with one ODy3Bi tetrahedra, and edges with three ODy2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi tetrahedra that share a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbF4 by Materials Project

LiSbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two SbF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.68 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.57 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.15 Å. In the sixteenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.04 Å. There are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.21 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.59 Å. In the sixth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one LiF4 trigonal pyramid. There are a spread of Sb–F bond distances ranging from 2.03–2.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.44 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.43 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. In the tenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.92–2.67 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.14 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.69 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.72 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.41 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.91–2.62 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.15 Å. There are sixty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and two Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Sb3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the forty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a distorted L-shaped geometry to two Li1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the sixty-first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo3O8 by Materials Project

Li2TiCo3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.11 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.13 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.07 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.05 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.11 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLiTiCo2 trigonal pyramids, and edges with two OLiTiCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with two OLiTiCo2 trigonal pyramids, and edges with two OLiTiCo2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiTiCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 trigonal pyramids and edges with two OLiTiCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra and corners with three OLiTiCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 trigonal pyramid, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiTiCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, a cornercorner with one OLiTiCo2 trigonal pyramid, and edges with two OLiTiCo2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirtieth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnV(P2O7)2 by Materials Project

LiVMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 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 VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 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 VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Fe8O21 by Materials Project

Ti6Fe8O21 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.80–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–O bond distances ranging from 1.98–2.23 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded to two Ti4+ and two equivalent Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Fe+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.25+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the sixteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and an edgeedge with one OTi2Fe2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the twenty-first O2- site, O2- is bonded to two equivalent Ti4+ and two Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ca8Nb12O40 by Materials Project

Li7Ca8Nb12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four NbO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with four LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four NbO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 71–73°. There are one shorter (2.09 Å) and three longer (2.11 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with four LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.97–2.32 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four NbO6 octahedra and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.74 Å. There are twelve inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fifth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the sixth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the seventh Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the eighth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the ninth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the tenth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the eleventh Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the twelfth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb+4.75+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OCa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four OLi4Nb trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb+4.75+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+4.75+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Nb+4.75+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb+4.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the nineteenth O2- site, O2- is bonded to four Li1+ and one Nb+4.75+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OCa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four OLi4Nb trigonal bipyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb+4.75+ atom. In the twenty-first O2- site, O2- is bonded to four Li1+ and one Nb+4.75+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OCa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four OLi4Nb trigonal bipyramids. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Nb+4.75+ atom to form distorted OLi3Nb trigonal pyramids that share a cornercorner with one OCa2Nb2 tetrahedra and corners with three equivalent OLi3Nb trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ca2+ and two Nb+4.75+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3NiO8 by Materials Project

Li2Cr3NiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. All Li–O bond lengths are 1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.00 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr2Ni tetrahedra, corners with four OLiCr3 trigonal pyramids, and edges with two OLiCr2Ni trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share a cornercorner with one OLiCr2Ni tetrahedra, corners with six OLiCr2Ni trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr3 tetrahedra, corners with four OLiCr2Ni trigonal pyramids, an edgeedge with one OLiCr2Ni tetrahedra, and an edgeedge with one OLiCr2Ni trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share corners with three OLiCr2Ni tetrahedra, corners with three OLiCr2Ni trigonal pyramids, an edgeedge with one OLiCr2Ni tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share corners with two OLiCr2Ni tetrahedra, corners with six OLiCr2Ni trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share corners with two OLiCr2Ni tetrahedra, corners with four OLiCr2Ni trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ni trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr2Ni tetrahedra, corners with six OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr2Ni trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni tetrahedra that share a cornercorner with one OLiCr2Ni tetrahedra, corners with six OLiCr3 trigonal pyramids, edges with two OLiCr2Ni tetrahedra, and an edgeedge with one OLiCr2Ni trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share corners with three OLiCr2Ni tetrahedra, corners with three OLiCr2Ni trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the thirt

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.19 Å) and three longer (2.21 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.21 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. Both Zr–O bond lengths are 2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.15–2.26 Å. The Zr–O bond length is 2.36 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. Both Zr–O bond lengths are 2.29 Å. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.11–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.28 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.11 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Zr–N bond distances ranging from 2.18–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 tetrahedra. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuBO3 by Materials Project

LiCuBO3 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 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted 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 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted 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 2.00–2.13 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 2.04–2.40 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 2.01–2.15 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 2.03–2.31 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 2.05–2.41 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.03–2.28 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 2.03–2.31 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.51 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted 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 1.94–2.05 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the fifth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted 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 1.99–2.05 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted 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 1.93–2.03 Å. There are nine inequivalent B3+ sites. In the first 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 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 (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth 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 fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. 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 (1.40 Å) B–O bond length. In the seventh 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 eighth 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 ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, 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 Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with five OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with three OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.15 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. The Ti–N bond length is 2.15 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.96–2.17 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. The Ti–N bond length is 1.96 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. The Ti–N bond length is 2.16 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.07 Å) and two longer (2.16 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.15–2.23 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.15 Å. There are one shorter (2.32 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.07 Å) and one longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are two shorter (2.15 Å) and one longer (2.22 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.36 Å. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. There are one shorter (2.14 Å) and one longer (2.18 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN2O4 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.20 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.11–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with four HfN2O4 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.22 Å) and one longer (2.29 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.28 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Hf–N bond distances ranging from 2.13–2.28 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.25 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, and edges with three NHf4 tetrahedra. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, edges with two NHf4 tetrahedra, and an edgeedge with one NHf4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with seve

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.22 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.18 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.22 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 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. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third 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 fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the tenth 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 thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo3OF5 by Materials Project

LiCo3OF5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with four CoO2F4 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with five CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–61°. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with five CoOF5 octahedra, edges with four CoO2F4 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.05–2.17 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with four CoO2F4 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–65°. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.04–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with four CoO2F4 octahedra, corners with two CoOF5 pentagonal pyramids, and edges with five CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.00–2.37 Å. There are twelve inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiOF5 octahedra, corners with three CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. The Co–O bond length is 1.94 Å. There are a spread of Co–F bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form distorted CoO2F4 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.30 Å. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.09–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form distorted CoO2F4 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, an edgeedge with one CoF6 octahedra, edges with two LiOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–62°. There is one shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.16–2.31 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one CoF6 octahedra, corners with two LiOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.05–2.22 Å. In the sixth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with three CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Co–F bond distances ranging from 2.00–2.13 Å. In the seventh Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.10–2.29 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, an edgeedge with one CoF6 octahedra, edges with two LiOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Co–F bond distances ranging from 2.02–2.11 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one CoF6 octahedra, corners with two LiOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.06–2.24 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiOF5 octahedra, corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. The Co–O bond length is 1.94 Å. There are a spread of Co–F bond distances ranging from 2.10–2.22 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two LiOF5 octahedra, corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two LiOF5 octahedra, and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Co–F bond distances ranging from 2.02–2.13 Å. In the twelfth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiOF5 octahedra, corners with four CoO2F4 octahedra, edges with two LiOF5 octahedra, edges with three CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–63°. The Co–O bond length is 1.96 Å. There are a spread of Co–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with seven FLiCo3 trigonal pyramids, and edges with three FLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with two FLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with three FLiCo3 trigonal pyramids. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, edges with two OLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the second F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share a cornercorner with one FLiCo3 tetrahedra, corners with two OLiCo3 tetrahedra, corners with nine FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share corners with two FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with six FLiCo3 trigonal pyramids, edges with two FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the fifth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with four FLiCo3 trigonal pyramids, edges with two OLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with two FLiCo3 tetrahedra, corners with eight FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, edges with two FLiCo3 tetrahedra, and an edgeedge with one FLiCo3 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five FLiCo3 tetrahedra, corners with four FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two FLiCo3 tetrahedra, corners with three OLiCo3 tetrahedra, corners with six FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, an edgeedge with one FLiCo3 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with seven FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, edges with two FLiCo3 tetrahedra, and an edgeedge with one FLiCo3 trigonal pyramid. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eleventh F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four FLiCo3 tetrahedra, corners with five FLiCo3 trigonal pyramids, an edgeedg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu10(TeO6)6 by Materials Project

Cu10Zn3(TeO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–O bond distances ranging from 1.87–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Cu–O bond distances ranging from 1.91–2.22 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Cu–O bond distances ranging from 1.90–2.10 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Cu–O bond distances ranging from 2.01–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cu–O bond distances ranging from 1.90–2.30 Å. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.64 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to two Cu3+, one Zn2+, and one Te6+ atom to form distorted corner-sharing OZnCu2Te tetrahedra. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted edge-sharing OCu3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted corner-sharing OCu3Te tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted OCu3Te tetrahedra that share a cornercorner with one OZnCu2Te tetrahedra and an edgeedge with one OCu3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu3+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Cu3+ and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with three CaO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO5 trigonal bipyramids and edges with two equivalent SbO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.26 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO5 trigonal bipyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.40 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.68 Å. In the fourth Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one CaO5 trigonal bipyramid and edges with two equivalent CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.54 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.07 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the tenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Sb–O bond length. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V3Mo5O24 by Materials Project

K3Na5V3Mo5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.95 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.96 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.98 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.67+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with three OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two V+4.67+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourteenth O2- site, O2- is bonded to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the sixteenth O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the nineteenth O2- site, O2- is bonded to three K1+, one Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK3NaVMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK3NaV2 octahedra, and faces with three OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo+5.20+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the twenty-third O2- site, O2- is bonded to three K1+, one Na1+, and two V+4.67+ atoms to form distorted OK3NaV2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fourth O2- site, O2- is bonded to four Na1+ and two V+4.67+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK3NaV2 octahedra and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗