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Materials Data on Cd9(InSe2)20 by Materials Project

Cd9(InSe2)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with three InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.64–3.17 Å. In the second Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.63–3.28 Å. In the third Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with three InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.64–3.17 Å. In the fourth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with two InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.74–2.87 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of Cd–Se bond distances ranging from 2.63–3.35 Å. In the sixth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with four InSe5 trigonal bipyramids, and edges with three InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.71–2.88 Å. In the seventh Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.73–2.87 Å. In the eighth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with three InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.69–2.89 Å. In the ninth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.72–2.88 Å. There are twenty inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of In–Se bond distances ranging from 2.66–3.30 Å. In the second In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.64–3.06 Å. In the third In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.13 Å. In the fourth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.05 Å. In the fifth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.67–3.09 Å. In the sixth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.06 Å. In the seventh In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.04 Å. In the eighth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.06 Å. In the ninth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.66–3.02 Å. In the tenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–3.11 Å. In the eleventh In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.07 Å. In the twelfth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.63–3.03 Å. In the thirteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–2.99 Å. In the fourteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.02 Å. In the fifteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.00 Å. In the sixteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.01 Å. In the seventeenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–3.09 Å. In the eighteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.66–3.09 Å. In the nineteenth In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of In–Se bond distances ranging from 2.66–3.28 Å. In the twentieth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with six InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–3.02 Å. There are forty inequivalent Se+1.85- sites. In the first Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra and corners with four SeCdIn3 trigonal pyramids. In the second Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to one Cd2+ and three In+2.80+ atoms. In the third Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the fourth Se+1.85- site, Se+1.85- is bonded in a 3-coordinate geometry to three In+2.80+ atoms. In the fifth Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the sixth Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to one Cd2+ and three In+2.80+ atoms. In the seventh Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with six SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the eighth Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to two Cd2+ and two In+2.80+ atoms. In the ninth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share corners with two SeCd2In2 tetrahedra and corners with six SeCdIn3 trigonal pyramids. In the tenth Se+1.85- site, Se+1.85- is bonded to two Cd2+ and two In+2.80+ atoms to form a mixture of edge and corner-sharing SeCd2In2 tetrahedra. In the eleventh Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with six SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the twelfth Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the thirteenth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share corners with two SeCd2In2 tetrahedra and corners with six SeCdIn3 trigonal pyramids. In the fourteenth Se+1.85- site, Se+1.85- is bonded in a distorted T-shaped geometry to one Cd2+ and two In+2.80+ atoms. In the fifteenth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with seven SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the sixteenth Se+1.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Co21O40 by Materials Project

Li20Co21O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.51 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.60 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.86–2.60 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the seventeenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.57 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the eighth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the sixteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventeenth Co site, Co is bonded to four O atoms to form distorted corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eighteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the nineteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr23Ga26Fe3 by Materials Project

Cr23Fe3Ga26 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to three Cr, two Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.74–2.81 Å. Both Cr–Fe bond lengths are 2.57 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.55–2.84 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.70 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.71 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.73 Å. In the fifth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.82 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.56–2.83 Å. The Cr–Fe bond length is 2.61 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the seventh Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.52 Å) and one longer (2.80 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.61–2.71 Å. In the eighth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.80 Å. There are a spread of Cr–Ga bond distances ranging from 2.59–2.71 Å. In the ninth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.73 Å. In the tenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.73 Å. In the eleventh Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. Both Cr–Cr bond lengths are 2.54 Å. The Cr–Fe bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.69 Å. In the twelfth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.53 Å) and one longer (2.79 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.58–2.72 Å. In the thirteenth Cr site, Cr is bonded to four Cr, two Fe, and six Ga atoms to form CrCr4Ga6Fe2 cuboctahedra that share faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.58 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Fe bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.62–2.64 Å. In the fourteenth Cr site, Cr is bonded to five Cr, one Fe, and six Ga atoms to form CrCr5Ga6Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.47–2.55 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.62–2.65 Å. In the fifteenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Cr bond length is 2.75 Å. The Cr–Fe bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.73 Å. In the sixteenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, two Fe, and six Ga atoms. Both Cr–Fe bond lengths are 2.73 Å. There are a spread of Cr–Ga bond distances ranging from 2.50–2.71 Å. In the seventeenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.71 Å. In the eighteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.72 Å. In the nineteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.54–2.72 Å. In the twentieth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.70 Å. In the twenty-first Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.72 Å. In the twenty-second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.72 Å. In the twenty-third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Fe–Fe bond length is 2.69 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.71 Å. In the second Fe site, Fe is bonded to six Cr and six Ga atoms to form distorted FeCr6Ga6 cuboctahedra that share a faceface with one CrCr5Ga6Fe cuboctahedra and a faceface with one GaCr11Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.48–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.47–2.69 Å. There are twenty-six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.01 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.03 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Cr, two Fe, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fourteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the sixteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the eighteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the nineteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-first Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-second Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the twenty-third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the twenty-fourth Ga site, Ga is bonded in a 11-coordinate geometry to six Cr and one Ga atom. In the twenty-fifth Ga site, Ga is bonded to eleven Cr and one Fe atom to form GaCr11Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two CrCr4Ga6Fe2 cuboctahedra. In the twenty-sixth Ga site, Ga is bonded to ten Cr and two Fe atoms to form GaCr10Fe2 cuboctahedra that share faces with two CrCr4Ga6Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Nb2O9 by Materials Project

Li8Nb2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three NbO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three NbO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent NbO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 square pyramids, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 square pyramids, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the sixteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, and edges with ten LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 1.94–2.16 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with five OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–18°. In the fourth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–30°. In the fifth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with three OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the seventh O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the eighth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the ninth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 4–28°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–28°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–30°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with four OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VCr3O8 by Materials Project

Li3VCr3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 2.00–2.10 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cr+2.67+ atoms to form OLi3Cr3 octahedra that share a cornercorner with one OLi3V2Cr octahedra, corners with five OLi2VCr2 square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share a cornercorner with one OLi3V2Cr octahedra, corners with eight OLi2VCr2 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three Li1+, one V5+, and two Cr+2.67+ atoms to form OLi3VCr2 octahedra that share a cornercorner with one OLi3Cr3 octahedra, corners with five OLi2VCr2 square pyramids, edges with two equivalent OLi3V2Cr octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to two Li1+, two V5+, and one Cr+2.67+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi3Cr3 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Cr+2.67+ atoms to form OLi3Cr3 octahedra that share a cornercorner with one OLi3VCr2 octahedra, corners with five OLi2Cr3 square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3VCr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share a cornercorner with one OLi3VCr2 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share a cornercorner with one OLi3Cr3 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3VCr2 octahedra, and edges with four OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourteenth O2- site, O2- is bonded to three Li1+, two V5+, and one Cr+2.67+ atom to form OLi3V2Cr octahedra that share a cornercorner with one OLi3Cr3 octahedra, corners with five OLi2Cr3 square pyramids, edges with two equivalent OLi3VCr2 octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3VCr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta2VS12 by Materials Project

K9Ta2VS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.79 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.78 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.79 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.88 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.79 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fourteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fifteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the sixteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the seventeenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the eighteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the nineteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twentieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the twenty-ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirtieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the thirty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fourth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fifth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.79 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–Ta bond length is 2.28 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.33 Å) and one longer (3.41 Å) S–K bond lengths. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.42 Å. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.30 Å. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.30 Å) and one longer (3.42 Å) S–K bond lengths. The S–Ta bond length is 2.28 Å. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.41 Å. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.28 Å. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. There are a spread of S–K bond distances ranging from 3.28–3.88 Å. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-eighth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.43 Å) and one longer (3.51 Å) S–K bond lengths. In the thirty-third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.59 Å. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.51 Å. The S–Ta bond length is 2.29 Å. In the thirty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.31 Å) and one longer (3.59 Å) S–K bond lengths. In the thirty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-seventh S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-eighth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-ninth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the fortieth S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-first S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the forty-second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-third S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form disto

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba3Sb4 by Materials Project

K2Ba3Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.72 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.43–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.99 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.63–4.06 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.10 Å. In the seventh K1+ site, K1+ is bonded to five Sb2- atoms to form KSb5 trigonal bipyramids that share corners with two equivalent BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 square pyramid, and an edgeedge with one BaSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.52–3.92 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.02 Å. In the ninth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.52–3.87 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.88 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.88 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.68 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.02 Å. In the fourteenth K1+ site, K1+ is bonded to five Sb2- atoms to form distorted KSb5 square pyramids that share a cornercorner with one BaSb6 octahedra, an edgeedge with one BaSb6 octahedra, and a faceface with one BaSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Sb bond distances ranging from 3.58–3.91 Å. In the fifteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.79 Å. In the sixteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.43–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.64 Å. In the third Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 square pyramids that share corners with two equivalent BaSb6 octahedra and an edgeedge with one KSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.47–3.76 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb2- atoms to form distorted BaSb6 octahedra that share a cornercorner with one KSb5 square pyramid, corners with two equivalent BaSb5 square pyramids, corners with two equivalent BaSb5 trigonal bipyramids, and an edgeedge with one KSb5 square pyramid. There are a spread of Ba–Sb bond distances ranging from 3.51–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.71 Å. In the eighth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.44–3.57 Å. In the ninth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent KSb5 trigonal bipyramids, corners with two BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 trigonal bipyramid, and a faceface with one BaSb5 trigonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.44–3.56 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.39–3.69 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.40–3.72 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–3.99 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.76 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.88 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.66 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.39–3.97 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.37–4.05 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent BaSb6 octahedra and a faceface with one KSb5 square pyramid. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.92 Å. In the twentieth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with three BaSb5 trigonal bipyramids, an edgeedge with one KSb5 trigonal bipyramid, and edges with two BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.40–3.99 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.83 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.75 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.67 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–3.65 Å. There are thirty-two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.05 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.02 Å. In the seventh Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Sb–Sb bond lengths. In the eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the ninth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the tenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the eleventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the twelfth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the fourteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, four Ba2+, and one Sb2- atom. In the fifteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five K1+ and three Ba2+ atoms. In the sixteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+ and four Ba2+ atoms. In the seventeenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+ and six Ba2+ atoms. In the eighteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+ and five Ba2+ atoms. In the nineteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the twentieth Sb2- site, Sb2- is bonded in a distorted pentagonal bipyramidal geometry to two K1+ and five Ba2+ atoms. In the twenty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.06 Å. In the twenty-second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. Both Sb–Sb bond lengths are 2.95 Å. In the twenty-fourth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the twenty-fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the twenty-sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.97 Å. In the twenty-seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-ninth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirtieth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. In the thirty-second Sb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3Se4)4 by Materials Project

Li7(Mo3Se4)4 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 in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.30 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.26 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids and an edgeedge with one MoSe5 square pyramid. There are a spread of Li–Se bond distances ranging from 2.56–2.70 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.28 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.81 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.80 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.79 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, edges with five MoSe5 square pyramids, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.61–2.78 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.81 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.81 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3S4)4 by Materials Project

Li7(Mo3S4)4 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 S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.13 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.19 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.20 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.48–2.61 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.61 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.64 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.63 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9I)3 by Materials Project

Bi19S27I3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.19 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.20 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.20 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.56 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.90–2.93 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Bi–I bond lengths. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. There are one shorter (3.62 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.98 Å. There are one shorter (3.62 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.99 Å. There are one shorter (3.61 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.98 Å. There are one shorter (3.61 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, a cornercorner with one SBi4 tetrahedra, and an edgeedge with one SBi5 square pyramid. In the sixth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with four SBi4 tetrahedra, and an edgeedge with one SBi4 tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with three SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and an edgeedge with one SBi4 tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the nineteenth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twentieth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with three SBi5 square pyramids. In the twenty-third S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with two SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8O9 by Materials Project

Fe8O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 2.17–2.25 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.15–2.26 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.13–2.30 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the ninth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Fe–O bond distances ranging from 2.15–2.29 Å. In the tenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.08–2.23 Å. In the eleventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the twelfth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the thirteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.15–2.29 Å. In the fourteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. In the fifteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.16–2.26 Å. In the sixteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with two OFe6 octahedra, and edges with ten OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the fifth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the sixth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with two OFe6 octahedra, and edges with ten OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the eighth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. In the ninth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the eleventh O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, and edges with nine OFe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the thirteenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the fourteenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the sixteenth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, and edges with nine OFe5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the seventeenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the eighteenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN2O4 octahedra and edges with four SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.17 Å. There are one shorter (2.18 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to two N3- and four O2- atoms to form distorted SnN2O4 octahedra that share corners with six SnN3O3 octahedra and edges with four SnN5O octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are one shorter (2.14 Å) and one longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.09–2.24 Å. In the third Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.10–2.17 Å. There are one shorter (2.36 Å) and one longer (2.47 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with five SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are two shorter (2.17 Å) and one longer (2.20 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.09–2.31 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.16 Å) and one longer (2.27 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form SnN5O octahedra that share corners with five SnN4O2 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.18–2.23 Å. The Sn–O bond length is 2.38 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.28 Å. In the eighth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN2O4 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.36 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with five SnN3O3 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.18 Å. There are one shorter (2.27 Å) and one longer (2.37 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with four SnN2O4 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–N bond distances ranging from 2.15–2.22 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. The Sn–O bond length is 2.60 Å. In the twelfth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN3O3 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.27 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with four SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–N bond distances ranging from 2.14–2.23 Å. The Sn–O bond length is 2.45 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Sn–N bond distances ranging from 2.09–2.22 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN2O4 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.25 Å. The Sn–O bond length is 2.34 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.28 Å. The Sn–O bond length is 2.18 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 tetrahedra that share corners with four NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy29Y3O48 by Materials Project

Dy29Y3O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eleventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twelfth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the thirteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the sixteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the seventeenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eighteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the nineteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twentieth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. The O–Dy bond length is 2.30 Å. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ODy3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the twelfth O2- site, O2-

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 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 three N3- and three O2- atoms to form a mixture of corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.12 Å. There are a spread of Hf–O bond distances ranging from 2.19–2.25 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.12 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.10–2.25 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 five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.14 Å) and one longer (2.20 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.11 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.32 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 HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.23 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.14 Å) and two longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.15 Å) and one longer (2.17 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.16 Å) and one longer (2.22 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.19 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 HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. Both Hf–O bond lengths are 2.28 Å. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Hf–N bond distances ranging from 2.12–2.25 Å. The Hf–O bond length is 2.25 Å. In the eleventh Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. The Hf–O bond length is 2.32 Å. In the twelfth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Hf–O bond lengths. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. The Hf–O bond length is 2.30 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.21 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.17 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 HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.15–2.23 Å. The Hf–O bond length is 2.19 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 four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six 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 corners with three NHf4 tetrahedra, corners with four 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 corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with three 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 fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with three 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 corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two 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 three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with three 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 thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with three NHf4 tetrahedra, and an edgeedge with one OHf4 trigonal pyramid. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In2Bi3 by Materials Project

Na3In2Bi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four In and five Bi atoms. There are two shorter (3.52 Å) and two longer (3.79 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.45 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.33–3.51 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.42–3.47 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.51 Å) and two longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.49 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.56 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.35–3.42 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.26–3.48 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.44 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.62 Å. There are a spread of Na–Bi bond distances ranging from 3.41–3.48 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.43 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.56 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.04–3.11 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.10 Å. In the third In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.06 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.16 Å. In the sixth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.29 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.08 Å. In the eighth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.27 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the fourth Bi site, Bi is bonded to five Na and two equivalent In atoms to form distorted face-sharing BiNa5In2 pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe5O12 by Materials Project

Li7Fe5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.14 Å) and one longer (2.15 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Fe–O bond lengths are 2.04 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is one shorter (1.92 Å) and five longer (1.93 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the tenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eleventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the nineteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La14C14Cl9 by Materials Project

La14C14Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.21 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–3.01 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.78 Å. There are a spread of La–Cl bond distances ranging from 3.12–3.51 Å. In the fourth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.94 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.30 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.03 Å. There are a spread of La–Cl bond distances ranging from 3.06–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.22 Å. In the ninth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.85 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.26 Å. In the tenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.82 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.76 Å. There are one shorter (3.11 Å) and one longer (3.28 Å) La–Cl bond lengths. In the twelfth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.46–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.25 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.29 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–2.94 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. There are fourteen inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the second C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 68°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the seventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the twelfth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the thirteenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the fourteenth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗